5D47
 
 | | Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl] propanoic acid | | Descriptor: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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2W9Z
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-30 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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5D45
 | | Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | | Descriptor: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Tagami, U, Takahashi, K, Igarashi, S, Ejima, C, Yoshida, T, Takeshita, S, Miyanaga, W, Sugiki, M, Tokumasu, M, Hatanaka, T, Kashiwagi, T, Ishikawa, K, Miyano, H, Mizukoshi, T. | | Deposit date: | 2015-08-07 | | Release date: | 2016-06-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis
Acs Med.Chem.Lett., 7, 2016
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2W9F
 | | Crystal Structure of CDK4 in complex with a D-type cyclin | | Descriptor: | CELL DIVISION PROTEIN KINASE 4, G1/S-SPECIFIC CYCLIN-D1 | | Authors: | Day, P.J, Cleasby, A, Tickle, I.J, Reilly, M.O, Coyle, J.E, Holding, F.P, McMenamin, R.L, Yon, J, Chopra, R, Lengauer, C, Jhoti, H. | | Deposit date: | 2009-01-23 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Proc.Natl.Acad.Sci.USA, 106, 2009
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5G4S
 | | BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide | | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN | | Authors: | Chung, C. | | Deposit date: | 2016-05-16 | | Release date: | 2016-07-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016
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5D7R
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-14 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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2WOB
 | | 3b' carbohydrate-binding module from the Cel9V glycoside hydrolase from Clostridium thermocellum. Orthorhombic structure | | Descriptor: | CALCIUM ION, GLYCOSIDE HYDROLASE, FAMILY 9 | | Authors: | Petkun, S, Jindou, S, Shimon, L.J.W, Bayer, E.A, Lamed, R, Frolow, F. | | Deposit date: | 2009-07-22 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a Family 3B' Carbohydrate-Binding Module from the Cel9V Glycoside Hydrolase from Clostridium Thermocellum: Structural Diversity and Implications for Carbohydrate Binding
Acta Crystallogr.,Sect.D, 66, 2010
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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
 | | 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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5FQT
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 4. | | Descriptor: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR ALPHA | | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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5FQS
 | | Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3. | | Descriptor: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR | | Authors: | Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
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5G3N
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | Descriptor: | 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ... | | Authors: | Sandmark, J, Bodin, C, Hallberg, K. | | Deposit date: | 2016-04-29 | | Release date: | 2016-09-14 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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5BUH
 | | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-06-03 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
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4ZTM
 | | Irak4-inhibitor co-structure | | Descriptor: | 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-05-14 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5H85
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2WNX
 | | 3b' carbohydrate-binding module from the Cel9V glycoside hydrolase from Clostridium thermocellum | | Descriptor: | CALCIUM ION, FORMIC ACID, GLYCOSIDE HYDROLASE, ... | | Authors: | Petkun, S, Jindou, S, Shimon, L.J.W, Bayer, E.A, Lamed, R, Frolow, F. | | Deposit date: | 2009-07-20 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure of a Family 3B' Carbohydrate-Binding Module from the Cel9V Glycoside Hydrolase from Clostridium Thermocellum: Structural Diversity and Implications for Carbohydrate Binding
Acta Crystallogr.,Sect.D, 66, 2010
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5DTR
 | | Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine | | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | | Deposit date: | 2015-09-18 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
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2XCI
 | | Membrane-embedded monofunctional glycosyltransferase WaaA of Aquifex aeolicus, substrate-free form | | Descriptor: | 3-DEOXY-D-MANNO-2-OCTULOSONIC ACID TRANSFERASE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Schmidt, H, Hansen, G, Hilgenfeld, R, Mamat, U, Mesters, J.R. | | Deposit date: | 2010-04-26 | | Release date: | 2011-05-11 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Mechanistic Analysis of the Membrane-Embedded Glycosyltransferase Waaa Required for Lipopolysaccharide Synthesis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2VP8
 | | Structure of Mycobacterium tuberculosis Rv1207 | | Descriptor: | 1,2-ETHANEDIOL, DIHYDROPTEROATE SYNTHASE 2 | | Authors: | Gengenbacher, M, Xu, T, Niyomwattanakit, P, Spraggon, G, Dick, T. | | Deposit date: | 2008-02-27 | | Release date: | 2008-08-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Biochemical and Structural Characterization of the Putative Dihydropteroate Synthase Ortholog Rv1207 of Mycobacterium Tuberculosis.
Fems Microbiol.Lett., 287, 2008
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5FBO
 | | BTK-inhibitor co-structure | | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-12-14 | | Release date: | 2016-03-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.894 Å) | | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
ACS Med Chem Lett, 7, 2016
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5HNE
 | | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-01-18 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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2WO4
 | | 3b' carbohydrate-binding module from the Cel9V glycoside hydrolase from Clostridium thermocellum, in-house data | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCOSIDE HYDROLASE, ... | | Authors: | Petkun, S, Jindou, S, Shimon, L.J.W, Bayer, E.A, Lamed, R, Frolow, F. | | Deposit date: | 2009-07-21 | | Release date: | 2009-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of a Family 3B' Carbohydrate-Binding Module from the Cel9V Glycoside Hydrolase from Clostridium Thermocellum: Structural Diversity and Implications for Carbohydrate Binding
Acta Crystallogr.,Sect.D, 66, 2010
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5DRT
 | | Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide] | | Descriptor: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-16 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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2XWT
 | | CRYSTAL STRUCTURE OF THE TSH RECEPTOR IN COMPLEX WITH A BLOCKING TYPE TSHR AUTOANTIBODY | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, THYROID BLOCKING HUMAN AUTOANTIBODY K1-70 HEAVY CHAIN, ... | | Authors: | Sanders, J, Sanders, P, Young, S, Kabelis, K, Baker, S, Sullivan, A, Evans, M, Clark, J, Wilmot, J, Hu, X, Roberts, E, Powell, M, Nunez Miguel, R, Furmaniak, J, Rees Smith, B. | | Deposit date: | 2010-11-05 | | Release date: | 2011-03-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Tsh Receptor (Tshr) Bound to a Blocking-Type Tshr Autoantibody.
J.Mol.Endocrinol., 46, 2011
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5DSX
 | | Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one] | | Descriptor: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Gaul, C, Be, C, Moebitz, H. | | Deposit date: | 2015-09-17 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
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