3KQB
 
 | | Factor xa in complex with the inhibitor n-(3-fluoro-2'- (methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h- 1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1h- pyrazole-5-carboxamide | | Descriptor: | N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE, SODIUM ION, factor Xa heavy chain, ... | | Authors: | Sheriff, S. | | Deposit date: | 2009-11-17 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Phenyltriazolinones as potent factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1IGJ
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6B27
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4EGJ
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3BEV
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3UND
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3MQE
 | | Structure of SC-75416 bound at the COX-2 active site | | Descriptor: | (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | | Deposit date: | 2010-04-28 | | Release date: | 2010-10-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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5YY2
 | | Crystal structure of AsqI with Zn | | Descriptor: | Uncharacterized protein AsqI, ZINC ION | | Authors: | Hara, K, Hashimoto, H, Kishimoto, S, Watanabe, K. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Enzymatic one-step ring contraction for quinolone biosynthesis.
Nat Commun, 9, 2018
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3UJI
 | | Crystal structure of anti-HIV-1 V3 Fab 2558 in complex with MN peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Envelope glycoprotein gp160, ... | | Authors: | Kong, X.P. | | Deposit date: | 2011-11-07 | | Release date: | 2011-12-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human Anti-V3 HIV-1 Monoclonal Antibodies Encoded by the VH5-51/VL Lambda Genes Define a Conserved Antigenic Structure.
Plos One, 6, 2011
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3V8H
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3MPT
 | | Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2010-04-27 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 20, 2010
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4H4G
 | | Crystal Structure of (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase from Burkholderia thailandensis E264 | | Descriptor: | (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase | | Authors: | Craig, T.K, Edwards, T.E, Staker, B, Stewart, L, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2012-09-17 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Combining functional and structural genomics to sample the essential Burkholderia structome.
Plos One, 8, 2013
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3EIZ
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4EQC
 | | Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor | | Descriptor: | 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, Serine/threonine-protein kinase PAK 1 | | Authors: | Maksimoska, J, Marmorstein, R. | | Deposit date: | 2012-04-18 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | FRAX597, a Small Molecule Inhibitor of the p21-activated Kinases, Inhibits Tumorigenesis of Neurofibromatosis Type 2 (NF2)-associated Schwannomas.
J.Biol.Chem., 288, 2013
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4EXQ
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1HQL
 | | The xenograft antigen in complex with the B4 isolectin of Griffonia simplicifolia lectin-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, LECTIN, ... | | Authors: | Tempel, W, Lipscomb, L.A, Rose, J.P, Woods, R.J. | | Deposit date: | 2000-12-18 | | Release date: | 2002-01-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The xenograft antigen bound to Griffonia simplicifolia lectin 1-B(4). X-ray crystal structure of the complex and molecular dynamics characterization of the binding site.
J.Biol.Chem., 277, 2002
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4YNR
 | | DosS GAFA Domain Reduced CO Bound Crystal Structure | | Descriptor: | CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, Redox sensor histidine kinase response regulator DevS | | Authors: | Madrona, Y. | | Deposit date: | 2015-03-10 | | Release date: | 2016-02-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography.
J.Biol.Chem., 290, 2015
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4EUZ
 | | Crystal structure of serratia fonticola carbapenemase SFC-1 S70A-Meropenem complex | | Descriptor: | (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 1,2-ETHANEDIOL, Carbapenem-hydrolizing beta-lactamase SFC-1, ... | | Authors: | Fonseca, F, Spencer, J. | | Deposit date: | 2012-04-25 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | The basis for carbapenem hydrolysis by class A beta-lactamases: a combined investigation using crystallography and simulations.
J.Am.Chem.Soc., 134, 2012
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4YOF
 | | DosS GAFA Domain Reduced Nitric Oxide Bound Crystal Structure | | Descriptor: | NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE, Redox sensor histidine kinase response regulator DevS | | Authors: | Madrona, Y. | | Deposit date: | 2015-03-11 | | Release date: | 2016-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography.
J.Biol.Chem., 290, 2015
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6B28
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1B0P
 | | CRYSTAL STRUCTURE OF PYRUVATE-FERREDOXIN OXIDOREDUCTASE FROM DESULFOVIBRIO AFRICANUS | | Descriptor: | CALCIUM ION, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | | Authors: | Chabriere, E, Charon, M.H, Volbeda, A. | | Deposit date: | 1998-11-12 | | Release date: | 1999-04-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal structures of the key anaerobic enzyme pyruvate:ferredoxin oxidoreductase, free and in complex with pyruvate.
Nat.Struct.Biol., 6, 1999
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3CYZ
 | | Dimeric crystal structure of a pheromone binding protein from Apis mellifera in complex with 9-keto-2(E)-decenoic acid at pH 7.0 | | Descriptor: | (2Z)-9-oxodec-2-enoic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | | Deposit date: | 2008-04-27 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Queen bee pheromone binding protein pH-induced domain swapping favors pheromone release
J.Mol.Biol., 390, 2009
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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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3D63
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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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