5BQH
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![BU of 5bqh by Molmil](/molmil-images/mine/5bqh) | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | Descriptor: | (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ... | 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 (1.601 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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3V50
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![BU of 3v50 by Molmil](/molmil-images/mine/3v50) | Complex of SHV S130G mutant beta-lactamase complexed to SA2-13 | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, Beta-lactamase, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE | Authors: | Wei, K, van den Akker, F. | Deposit date: | 2011-12-15 | Release date: | 2012-08-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The importance of the trans-enamine intermediate as a beta-lactamase inhibition strategy probed in inhibitor-resistant SHV beta-lactamase variants. Chemmedchem, 7, 2012
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3UZX
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![BU of 3uzx by Molmil](/molmil-images/mine/3uzx) | Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and epiandrosterone | Descriptor: | (3Beta,5alpha)-3-Hydroxyandrostan-17-one, 3-oxo-5-beta-steroid 4-dehydrogenase, 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL, ... | Authors: | Chen, M, Christianson, D.W, Penning, T.M. | Deposit date: | 2011-12-07 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.637 Å) | Cite: | Conversion of Human Steroid 5beta-Reductase (AKR1D1) into 3β-Hydroxysteroid Dehydrogenase by Single Point Mutation E120H: EXAMPLE OF PERFECT ENZYME ENGINEERING. J.Biol.Chem., 287, 2012
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3URR
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![BU of 3urr by Molmil](/molmil-images/mine/3urr) | |
3UZZ
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![BU of 3uzz by Molmil](/molmil-images/mine/3uzz) | Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and delta4-androstenedione | Descriptor: | 3-oxo-5-beta-steroid 4-dehydrogenase, 4-ANDROSTENE-3-17-DIONE, CHLORIDE ION, ... | Authors: | Chen, M, Christianson, D.W, Penning, T.M. | Deposit date: | 2011-12-07 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Conversion of Human Steroid 5beta-Reductase (AKR1D1) into 3β-Hydroxysteroid Dehydrogenase by Single Point Mutation E120H: EXAMPLE OF PERFECT ENZYME ENGINEERING. J.Biol.Chem., 287, 2012
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3UW1
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![BU of 3uw1 by Molmil](/molmil-images/mine/3uw1) | |
3UW2
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![BU of 3uw2 by Molmil](/molmil-images/mine/3uw2) | |
3V2I
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![BU of 3v2i by Molmil](/molmil-images/mine/3v2i) | |
2OP5
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![BU of 2op5 by Molmil](/molmil-images/mine/2op5) | |
3UPT
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![BU of 3upt by Molmil](/molmil-images/mine/3upt) | |
3UQZ
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5HLS
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![BU of 5hls by Molmil](/molmil-images/mine/5hls) | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-01-15 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials. J.Med.Chem., 59, 2016
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5BOO
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![BU of 5boo by Molmil](/molmil-images/mine/5boo) | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | Descriptor: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Phillips, M, Deng, X, Tomchick, D. | Deposit date: | 2015-05-27 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med, 7, 2015
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7Y9O
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![BU of 7y9o by Molmil](/molmil-images/mine/7y9o) | Crystal structure of a CYP109B4 variant from Bacillus sonorensis | Descriptor: | CALCIUM ION, Cytochrome P450 monooxygenase YjiB, IMIDAZOLE, ... | Authors: | Shen, P.P, Huang, J.-W, Li, X, Liu, W.D, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-25 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Rationally Controlling Selective Steroid Hydroxylation via Scaffold Sampling of a P450 Family Acs Catalysis, 13, 2023
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2GMX
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![BU of 2gmx by Molmil](/molmil-images/mine/2gmx) | Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity | Descriptor: | C-jun-amino-terminal kinase-interacting protein 1, Mitogen-activated protein kinase 8, N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-04-07 | Release date: | 2006-06-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity. J.Med.Chem., 49, 2006
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7Y97
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![BU of 7y97 by Molmil](/molmil-images/mine/7y97) | Crystal structure of CYP109B4 from Bacillus Sonorensis | Descriptor: | Cytochrome P450 monooxygenase YjiB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shen, P.P, Huang, J.-W, Li, X, Liu, W.D, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-24 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Rationally Controlling Selective Steroid Hydroxylation via Scaffold Sampling of a P450 Family Acs Catalysis, 13, 2023
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7Y98
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![BU of 7y98 by Molmil](/molmil-images/mine/7y98) | Crystal structure of CYP109B4 from Bacillus Sonorensis in complex with Testosterone | Descriptor: | Cytochrome P450 monooxygenase YjiB, PROTOPORPHYRIN IX CONTAINING FE, TESTOSTERONE | Authors: | Shen, P.P, Huang, J.-W, Li, X, Liu, W.D, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-24 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Rationally Controlling Selective Steroid Hydroxylation via Scaffold Sampling of a P450 Family Acs Catalysis, 13, 2023
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5DFP
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![BU of 5dfp by Molmil](/molmil-images/mine/5dfp) | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | Deposit date: | 2015-08-27 | Release date: | 2016-01-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. Acs Med.Chem.Lett., 6, 2015
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5DEY
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![BU of 5dey by Molmil](/molmil-images/mine/5dey) | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2015-08-26 | Release date: | 2016-01-27 | Last modified: | 2016-06-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. Acs Med.Chem.Lett., 6, 2015
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2H36
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![BU of 2h36 by Molmil](/molmil-images/mine/2h36) | |
2NP1
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3PD8
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![BU of 3pd8 by Molmil](/molmil-images/mine/3pd8) | X-ray structure of the ligand-binding core of GluA2 in complex with (S)-7-HPCA at 2.5 A resolution | Descriptor: | (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid, ACETIC ACID, CACODYLATE ION, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2010-10-22 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.476 Å) | Cite: | Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid. J. Med. Chem., 53, 2010
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3PD9
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![BU of 3pd9 by Molmil](/molmil-images/mine/3pd9) | X-ray structure of the ligand-binding core of GluA2 in complex with (R)-5-HPCA at 2.1 A resolution | Descriptor: | (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2010-10-22 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid. J. Med. Chem., 53, 2010
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2QRO
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![BU of 2qro by Molmil](/molmil-images/mine/2qro) | Human Deoxycytidine kinase dAMP, UDP, Mg ion product complex | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, Deoxycytidine kinase, MAGNESIUM ION, ... | Authors: | Ealick, S.E, Soriano, E.V. | Deposit date: | 2007-07-28 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Structures of human deoxycytidine kinase product complexes. Acta Crystallogr.,Sect.D, 63, 2007
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2L9S
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![BU of 2l9s by Molmil](/molmil-images/mine/2l9s) | Solution structure of Pf1 SID1-mSin3A PAH2 Complex | Descriptor: | PHD finger protein 12, Paired amphipathic helix protein Sin3a | Authors: | Senthil Kumar, G, Xie, T, Zhang, Y, Radhakrishnan, I. | Deposit date: | 2011-02-23 | Release date: | 2011-05-11 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution Structure of the mSin3A PAH2-Pf1 SID1 Complex: A Mad1/Mxd1-Like Interaction Disrupted by MRG15 in the Rpd3S/Sin3S Complex. J.Mol.Biol., 408, 2011
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