BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 394635 OC(=O)C(=O)CC(=O)c1ccccc1 InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14) JGKFWCXVYCDKDU-UHFFFAOYSA-N 50115579 (Z)-2-hydroxy-4-oxo-4-phenyl-but-2-enoic acid::2-Hydroxy-4-oxo-4-phenyl-but-2-enoic acid::2-Hydroxy-4-oxo-4-phenyl-but-2-enoic acid (0.25H2O)::CHEMBL16326::CHEMBL19332::CHEMBL467389::Sacchettini_CTRL Malate synthase G [C619A] 2000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50115579 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50115579&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search XI7 4E5G,3S9I,2XI7,5LTN,4AWF,6QW5 493418 104009494 CHEMBL467389CHEMBL19332CHEMBL16326 C00972 ZINC12375863 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394636 Cc1ccccc1C(=O)CC(=O)C(O)=O InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15) AVVYWVLNDGDANA-UHFFFAOYSA-N 50152575 2,4-Dioxo-4-o-tolyl-butyric acid::CHEMBL1829214::CHEMBL185898::Sacchettini_1 Malate synthase G [C619A] 1100 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50152575 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50152575&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 040 3SAD 510658 104040640 CHEMBL185898CHEMBL1829214 C00972 ZINC28456366 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394637 OC(=O)C(=O)CC(=O)c1ccccc1F InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) XWLTWDLBAOMBJP-UHFFFAOYSA-N 50152579 4-(2-Fluoro-phenyl)-2,4-dioxo-butyric acid::CHEMBL364328::Sacchettini_2 Malate synthase G [C619A] 240 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50152579 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50152579&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 23090222 104040644 CHEMBL364328 C00972 ZINC28456363 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394638 OC(=O)C(=O)CC(=O)c1ccccc1Cl InChI=1S/C10H7ClO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) BLWCAZYQFBZYOK-UHFFFAOYSA-N 50152554 4-(2-Chloro-phenyl)-2,4-dioxo-butyric acid::CHEMBL363721::Sacchettini_3 Malate synthase G [C619A] 500 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50152554 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50152554&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 10466274 104040619 CHEMBL363721 C00972 ZINC28258364 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394639 OC(=O)C(=O)CC(=O)c1ccccc1Br InChI=1S/C10H7BrO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) HQXXYSXUODFGRE-UHFFFAOYSA-N 225389 Sacchettini_4 Malate synthase G [C619A] 600 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225389 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225389&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search I92 3S9Z 46190492 336292578 C00972 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394640 Cc1cccc(c1)C(=O)CC(=O)C(O)=O InChI=1S/C11H10O4/c1-7-3-2-4-8(5-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15) WJMYZRZUDQQIBC-UHFFFAOYSA-N 50174491 (Z)-2-Hydroxy-4-oxo-4-m-tolyl-but-2-enoic acid::CHEMBL370131::Sacchettini_5 Malate synthase G [C619A] 180 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50174491 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50174491&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 510638 104060309 CHEMBL370131 C00972 ZINC28526428 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394641 OC(=O)C(=O)CC(=O)c1cccc(Cl)c1 InChI=1S/C10H7ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) OGKORXSMGAWLDU-UHFFFAOYSA-N 50083940 4-(3-Chloro-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid (0.2H2O)::CHEMBL184215::CHEMBL278763::Sacchettini_6 Malate synthase G [C619A] 170 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50083940 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50083940&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 9991303 103983541 CHEMBL184215CHEMBL278763 C00972 ZINC28257194 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394642 OC(=O)C(=O)CC(=O)c1cccc(Br)c1 InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) DLBFPLZJXXVHIG-UHFFFAOYSA-N 50083953 (Z)-4-(3-Bromo-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid::4-(3-Bromo-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid::4-(3-Bromo-phenyl)-2-hydroxy-4-oxo-but-2-enoic acid (0.35H2O)::CHEMBL22197::Sacchettini_7 Malate synthase G [C619A] 800 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50083953 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50083953&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 043 3SAZ 493414 103983554 CHEMBL22197 C00972 ZINC13475017 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394643 Cc1ccc(cc1)C(=O)CC(=O)C(O)=O InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15) HTYHIFXQHMFHEB-UHFFFAOYSA-N 50137853 2,4-Dioxo-4-p-tolyl-butyric acid::2,4-dioxo-4-p-tolylbutanoic acid::CHEMBL175011::Sacchettini_8 Malate synthase G [C619A] 6000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50137853 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50137853&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 510633 104027996 CHEMBL175011 C00972 ZINC20315097 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394644 OC(=O)C(=O)CC(=O)c1ccc(Br)cc1 InChI=1S/C10H7BrO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15) NSCNXWAIHZYLQH-UHFFFAOYSA-N 225390 Sacchettini_9 Malate synthase G [C619A] 5700 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225390 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225390&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 403112 336292579 C00972 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394645 OC(=O)C(=O)CC(=O)c1c(F)cccc1Cl InChI=1S/C10H6ClFO4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16) UYGBNZYDCJTHHI-UHFFFAOYSA-N 225391 Sacchettini_10 Malate synthase G [C619A] 2700 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225391 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225391&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 46190166 336292580 C00972 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394646 Cc1ccc(F)c(C(=O)CC(=O)C(O)=O)c1Cl InChI=1S/C11H8ClFO4/c1-5-2-3-6(13)9(10(5)12)7(14)4-8(15)11(16)17/h2-3H,4H2,1H3,(H,16,17) ZIEFMRIMKUUCBZ-UHFFFAOYSA-N 225392 Sacchettini_11 Malate synthase G [C619A] 5500 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225392 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225392&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search I93 3SB0 46190544 336292581 C00972 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394647 CC(C)c1ccccc1C(=O)\C=C(/O)C(O)=O InChI=1S/C13H14O4/c1-8(2)9-5-3-4-6-10(9)11(14)7-12(15)13(16)17/h3-8,15H,1-2H3,(H,16,17)/b12-7- FSNVBEWYQIIGRZ-GHXNOFRVSA-N 225393 Sacchettini_20 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225393 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225393&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 126962168 336292582 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394648 Cc1ccc(Cc2ccccc2)cc1C(=O)\C=C(/O)C(O)=O InChI=1S/C18H16O4/c1-12-7-8-14(9-13-5-3-2-4-6-13)10-15(12)16(19)11-17(20)18(21)22/h2-8,10-11,20H,9H2,1H3,(H,21,22)/b17-11- SUCKWNFRUYPQNL-BOPFTXTBSA-N 225394 Sacchettini_21 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225394 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225394&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 126962169 336292583 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394649 Cc1c(\C=C\c2ccccc2)cccc1C(=O)\C=C(/O)C(O)=O InChI=1S/C19H16O4/c1-13-15(11-10-14-6-3-2-4-7-14)8-5-9-16(13)17(20)12-18(21)19(22)23/h2-12,21H,1H3,(H,22,23)/b11-10+,18-12- JEAKVBICUJAQOY-DNUBFSQISA-N 225395 Sacchettini_22 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225395 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225395&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 126962170 336292584 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394650 COc1cccc(NC(=O)\C=C(/O)C(O)=O)c1 InChI=1S/C11H11NO5/c1-17-8-4-2-3-7(5-8)12-10(14)6-9(13)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b9-6- QOLLDNNABCTBAA-TWGQIWQCSA-N 225396 Sacchettini_23 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225396 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225396&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 126962171 336292585 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394651 OC(=O)C(=O)CC(=O)c1c(F)cc(F)cc1F InChI=1S/C10H5F3O4/c11-4-1-5(12)9(6(13)2-4)7(14)3-8(15)10(16)17/h1-2H,3H2,(H,16,17) ITZVJXGLHLTHPV-UHFFFAOYSA-N 225397 Sacchettini_24 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225397 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225397&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 46190219 336292586 C00972 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394652 OC(=O)C(O)=CC(=O)c1nccs1 InChI=1S/C7H5NO4S/c9-4(3-5(10)7(11)12)6-8-1-2-13-6/h1-3,10H,(H,11,12)/b5-3- QZMHZMLPXKMHOF-HYXAFXHYSA-N 225398 Sacchettini_25 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225398 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225398&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 56641902 336292587 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596 394653 OC(=O)C(O)=CC(=O)c1ccccn1 InChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-3-1-2-4-10-6/h1-5,12H,(H,13,14)/b8-5- XQSBSYGGKRMMBM-YVMONPNESA-N 225399 Sacchettini_26 Malate synthase G [C619A] >100000 D3R 10.7270/Q2NC602G aid1802749 D3R, DD D3R/Abbott http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=225399 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=9708&target=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=225399&enzyme=Malate+synthase+G+%5BC619A%5D&column=ki&startPg=0&Increment=50&submit=Search 59314540 336292588 1 MTDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAVDKDGTAFLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKARAAEKPAPSDRAGDDAAR 3S9I,3S9Z,3SAD,3SAZ,3SB0,5C7V,5C9R,5C9U,5C9W,5C9X,5CAH,5CAK,5CBB,5CBI,5CBJ,5CC3,5CC5,5CC6,5CC7,5CCZ,5CEW,5CJM,5CJN,5DRC,5DRI,5DX7,5E9X,5ECV,5T8G,6APZ,6AS6,6ASU,6AU9,6AXB,6BU1,6C2X,6C6O,6C7B,6C8P,6DKO,6DL9 Malate synthase G MASZ_MYCTO P9WK16 L0T815 P0A5J4 Q50596