7NCK
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7NCA
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7M22
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7M30
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7M1C
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7LYV
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7LYW
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1R9H
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7K2U
| DHODH IN COMPLEX WITH LIGAND 13 | Descriptor: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Shaffer, P.L. | Deposit date: | 2020-09-09 | Release date: | 2020-10-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar. Bioorg.Med.Chem.Lett., 30, 2020
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4NI2
| Crystal structure of the heterodimeric catalytic domain of wild-type human soluble guanylate cyclase | Descriptor: | 1,2-ETHANEDIOL, Guanylate cyclase soluble subunit alpha-3, Guanylate cyclase soluble subunit beta-1 | Authors: | Seeger, F, Williams, G.J, Tainer, J.A, Garcin, E.D. | Deposit date: | 2013-11-05 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interfacial residues promote an optimal alignment of the catalytic center in human soluble guanylate cyclase: heterodimerization is required but not sufficient for activity. Biochemistry, 53, 2014
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4F9Y
| Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | Deposit date: | 2012-05-21 | Release date: | 2013-06-05 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction. Plos One, 8, 2013
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4O3M
| Ternary complex of Bloom's syndrome helicase | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*AP*GP*CP*GP*TP*CP*GP*AP*GP*AP*TP*CP*CP*AP*AP*G)-3', 5'-D(*CP*TP*TP*GP*GP*AP*TP*CP*TP*CP*GP*AP*CP*GP*CP*TP*CP*TP*CP*CP*CP*TP*TP*A)-3', ... | Authors: | Swan, M.K, Bertrand, J. | Deposit date: | 2013-12-18 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human Bloom's syndrome helicase in complex with ADP and duplex DNA. Acta Crystallogr.,Sect.D, 70, 2014
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4F9W
| Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | Deposit date: | 2012-05-21 | Release date: | 2013-06-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction. Plos One, 8, 2013
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5E2S
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4FA2
| Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, BETA-MERCAPTOETHANOL, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Anderson, W.F, Watterson, D.M. | Deposit date: | 2012-05-21 | Release date: | 2013-06-05 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction. Plos One, 8, 2013
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5ZA1
| Ligand complex of RORgt LBD | Descriptor: | 1,2-ETHANEDIOL, 2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide, DIMETHYLFORMAMIDE, ... | Authors: | Yamamoto, S, Yamaguchi, H. | Deposit date: | 2018-02-06 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (ROR gamma t) inhibitor, S18-000003. Bioorg. Med. Chem. Lett., 28, 2018
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7KBB
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7KBA
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5E28
| Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor | Descriptor: | 4'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T. | Deposit date: | 2015-09-30 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies. J.Med.Chem., 59, 2016
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1NCQ
| The structure of HRV14 when complexed with pleconaril, an antiviral compound | Descriptor: | 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE, COAT PROTEIN VP1, COAT PROTEIN VP2, ... | Authors: | Zhang, Y, Simpson, A.A, Bator, C.M, Chakravarty, S, Pevear, D.C, Skochko, G.A, Tull, T.M, Diana, G, Rossmann, M.G. | Deposit date: | 2002-12-05 | Release date: | 2003-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and virological studies of the stages of virus replication that are affected by antirhinovirus compounds J.Virol., 78, 2004
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1WDS
| The role of an inner loop in the catalytic mechanism of soybean beta-amylase | Descriptor: | Beta-amylase, SULFATE ION, alpha-D-glucopyranose, ... | Authors: | Kang, Y.N, Adachi, M, Utsumi, S, Mikami, B. | Deposit date: | 2004-05-17 | Release date: | 2005-04-05 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Structural analysis of threonine 342 mutants of soybean beta-amylase: role of a conformational change of the inner loop in the catalytic mechanism. Biochemistry, 44, 2005
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1NA1
| The structure of HRV14 when complexed with Pleconaril | Descriptor: | 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE, Coat protein VP1, Coat protein VP2, ... | Authors: | Zhang, Y, Simpson, A.A, Bator, C.M, Chakravarty, S, Pevear, D.C, Skochko, G.A, Tull, T.M, Diana, G, Rossmann, M.G. | Deposit date: | 2002-11-26 | Release date: | 2003-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural and virological studies of the stages of virus replication that are affected by antirhinovirus compounds J.Virol., 78, 2004
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4O9S
| Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | Authors: | Wang, Z, Johnstone, S, Walker, N.P. | Deposit date: | 2014-01-02 | Release date: | 2014-07-02 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4. Bioorg.Med.Chem.Lett., 24, 2014
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3CPC
| Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | Descriptor: | 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2008-03-31 | Release date: | 2008-06-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit. J.Med.Chem., 51, 2008
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1ND3
| The structure of HRV16, when complexed with pleconaril, an antiviral compound | Descriptor: | 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE, ZINC ION, coat protein VP1, ... | Authors: | Zhang, Y, Simpson, A.A, Bator, C.M, Chakravarty, S, Pevear, D.C, Skochko, G.A, Tull, T.M, Diana, G, Rossmann, M.G. | Deposit date: | 2002-12-06 | Release date: | 2003-12-16 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural and virological studies of the stages of virus replication that are affected by antirhinovirus compounds J.Virol., 78, 2004
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