6G9F
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![BU of 6g9f by Molmil](/molmil-images/mine/6g9f) | Structural basis for the inhibition of E. coli PBP2 | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Peptidoglycan D,D-transpeptidase MrdA | Authors: | Ruff, M, Levy, N. | Deposit date: | 2018-04-10 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design. J.Med.Chem., 62, 2019
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4HPX
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![BU of 4hpx by Molmil](/molmil-images/mine/4hpx) | Crystal structure of Tryptophan Synthase at 1.65 A resolution in complex with alpha aminoacrylate E(A-A) and benzimidazole in the beta site and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-24 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
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2L62
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![BU of 2l62 by Molmil](/molmil-images/mine/2l62) | Protein and metal cluster structure of the wheat metallothionein domain g-Ec-1. The second part of the puzzle. | Descriptor: | EC protein I/II, ZINC ION | Authors: | Loebus, J, Peroza, E.A, Bluethgen, N, Fox, T, Meyer-Klaucke, W, Zerbe, O, Freisinger, E. | Deposit date: | 2010-11-12 | Release date: | 2011-05-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Protein and metal cluster structure of the wheat metallothionein domain gamma-E(c)-1: the second part of the puzzle. J.Biol.Inorg.Chem., 16, 2011
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5BQI
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![BU of 5bqi by Molmil](/molmil-images/mine/5bqi) | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ... | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | Deposit date: | 2015-05-29 | Release date: | 2016-04-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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4FXH
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![BU of 4fxh by Molmil](/molmil-images/mine/4fxh) | |
4BUL
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![BU of 4bul by Molmil](/molmil-images/mine/4bul) | Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases | Descriptor: | (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ... | Authors: | Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D. | Deposit date: | 2013-06-20 | Release date: | 2013-08-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases. Bioorg.Med.Chem.Lett., 23, 2013
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4GQO
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![BU of 4gqo by Molmil](/molmil-images/mine/4gqo) | 2.1 Angstrom resolution crystal structure of uncharacterized protein lmo0859 from Listeria monocytogenes EGD-e | Descriptor: | Lmo0859 protein, TRIETHYLENE GLYCOL | Authors: | Halavaty, A.S, Filippova, E.V, Minasov, G, Dubrovska, I, Winsor, J, Shuvalova, L, Peterson, S.N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-08-23 | Release date: | 2012-09-19 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 2.1 Angstrom resolution crystal structure of uncharacterized protein lmo0859 from Listeria monocytogenes EGD-e To be Published
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1KPR
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![BU of 1kpr by Molmil](/molmil-images/mine/1kpr) | The human non-classical major histocompatibility complex molecule HLA-E | Descriptor: | BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ALPHA CHAIN, ... | Authors: | Holmes, M.A, Strong, R.K. | Deposit date: | 2002-01-02 | Release date: | 2003-02-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | HLA-E allelic variants: Correlating differential expression, peptide affinities, crystal structures and thermal stabilities J.Biol.Chem., 278, 2003
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1KTL
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![BU of 1ktl by Molmil](/molmil-images/mine/1ktl) | The human non-classical major histocompatibility complex molecule HLA-E | Descriptor: | BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ALPHA CHAIN, ... | Authors: | Holmes, M.A, Strong, R.K. | Deposit date: | 2002-01-16 | Release date: | 2003-02-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | HLA-E allelic variants: Correlating differential expression, peptide affinities, crystal structures and thermal stabilities J.Biol.Chem., 278, 2003
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4HJS
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![BU of 4hjs by Molmil](/molmil-images/mine/4hjs) | |
4HN4
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![BU of 4hn4 by Molmil](/molmil-images/mine/4hn4) | Tryptophan synthase in complex with alpha aminoacrylate E(A-A) form and the F9 inhibitor in the alpha site | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BICINE, ... | Authors: | Hilario, E, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L. | Deposit date: | 2012-10-18 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Allostery and substrate channeling in the tryptophan synthase bienzyme complex: evidence for two subunit conformations and four quaternary states. Biochemistry, 52, 2013
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5UWF
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![BU of 5uwf by Molmil](/molmil-images/mine/5uwf) | Crystal structure of human PDE10A in complex with inhibitor 16d | Descriptor: | 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Xu, R, Cedervall, E.P, Sridhar, V, Barker, R, Aertgeerts, K. | Deposit date: | 2017-02-21 | Release date: | 2017-04-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties. J. Med. Chem., 60, 2017
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2KHO
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![BU of 2kho by Molmil](/molmil-images/mine/2kho) | |
2A0F
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![BU of 2a0f by Molmil](/molmil-images/mine/2a0f) | Structure of D236A mutant E. coli Aspartate Transcarbamoylase in presence of Phosphonoacetamide at 2.90 A resolution | Descriptor: | Aspartate carbamoyltransferase catalytic chain, Aspartate carbamoyltransferase regulatory chain, PHOSPHONOACETAMIDE, ... | Authors: | Stieglitz, K.A, Dusinberre, K.J, Cardia, J.P, Tsuruta, H, Kantrowitz, E.R. | Deposit date: | 2005-06-16 | Release date: | 2005-09-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the E.coli Aspartate Transcarbamoylase Trapped in the Middle of the Catalytic Cycle. J.Mol.Biol., 352, 2005
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2KTZ
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![BU of 2ktz by Molmil](/molmil-images/mine/2ktz) | Inhibitor Induced Structural Change in the HCV IRES Domain IIa RNA | Descriptor: | (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine, HCV IRES Domain IIa RNA | Authors: | Paulsen, R.B, Seth, P.P, Swayze, E.E, Griffey, R.H, Skalicky, J.J, Cheatham III, T.E, Davis, D.R. | Deposit date: | 2010-02-10 | Release date: | 2010-04-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Inhibitor-induced structural change in the HCV IRES domain IIa RNA. Proc.Natl.Acad.Sci.USA, 107, 2010
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2KU0
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![BU of 2ku0 by Molmil](/molmil-images/mine/2ku0) | Inhibitor Induced Structural Change in the HCV IRES Domain IIa RNA | Descriptor: | (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine, HCV IRES Domain IIa RNA | Authors: | Paulsen, R.B, Seth, P.P, Swayze, E.E, Griffey, R.H, Skalicky, J.J, Cheatham III, T.E, Davis, D.R. | Deposit date: | 2010-02-10 | Release date: | 2010-04-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Inhibitor-induced structural change in the HCV IRES domain IIa RNA. Proc.Natl.Acad.Sci.USA, 107, 2010
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1MNX
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![BU of 1mnx by Molmil](/molmil-images/mine/1mnx) | |
1WRA
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![BU of 1wra by Molmil](/molmil-images/mine/1wra) | |
4YF1
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![BU of 4yf1 by Molmil](/molmil-images/mine/4yf1) | 1.85 angstrom crystal structure of lmo0812 from Listeria monocytogenes EGD-e | Descriptor: | CITRATE ANION, Lmo0812 protein, SODIUM ION | Authors: | Krishna, S.N, Light, S.H, Filippova, E.V, Minasov, G, Kiryukhina, O, Jedrzejczak, R, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-02-24 | Release date: | 2015-03-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 1.85 angstrom crystal structure of lmo0812 from Listeria monocytogenes EGD-e To Be Published
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2L61
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![BU of 2l61 by Molmil](/molmil-images/mine/2l61) | Protein and metal cluster structure of the wheat metallothionein domain g-Ec-1. The second part of the puzzle. | Descriptor: | CADMIUM ION, EC protein I/II | Authors: | Loebus, J, Peroza, E.A, Bluethgen, N, Fox, T, Meyer-Klaucke, W, Zerbe, O, Freisinger, E. | Deposit date: | 2010-11-12 | Release date: | 2011-05-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Protein and metal cluster structure of the wheat metallothionein domain gamma-E(c)-1: the second part of the puzzle. J.Biol.Inorg.Chem., 16, 2011
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1IK3
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![BU of 1ik3 by Molmil](/molmil-images/mine/1ik3) | LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID | Descriptor: | (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID, (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID, 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID, ... | Authors: | Skrzypczak-Jankun, E, Funk Jr, M.O. | Deposit date: | 2001-05-01 | Release date: | 2001-11-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Three-dimensional structure of a purple lipoxygenase. J.Am.Chem.Soc., 123, 2001
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6F8J
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![BU of 6f8j by Molmil](/molmil-images/mine/6f8j) | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-(1H-pyrazol-1-yl)-N-(pyridin-3-yl)pyridine-3-carboxamide | Descriptor: | 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | Deposit date: | 2017-12-13 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase. Bioorg.Med.Chem., 27, 2019
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6F96
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![BU of 6f96 by Molmil](/molmil-images/mine/6f96) | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(4-methoxyphenyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | Descriptor: | 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | Deposit date: | 2017-12-14 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase. Bioorg.Med.Chem., 27, 2019
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6F86
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![BU of 6f86 by Molmil](/molmil-images/mine/6f86) | Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | Descriptor: | 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | Deposit date: | 2017-12-12 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase. Bioorg.Med.Chem., 27, 2019
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6F94
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![BU of 6f94 by Molmil](/molmil-images/mine/6f94) | Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide | Descriptor: | 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide, DNA gyrase subunit B | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | Deposit date: | 2017-12-14 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase. Bioorg.Med.Chem., 27, 2019
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