6MVQ
 
 | | HCV NS5B 1b N316 bound to Compound 31 | | Descriptor: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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6HTY
 | | PXR in complex with P2X4 inhibitor compound 25 | | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | | Deposit date: | 2018-10-05 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile.
J.Med.Chem., 62, 2019
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1HYR
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4KHR
 | | HCV NS5B GT1A C316Y with GSK5852 | | Descriptor: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-05-01 | | Release date: | 2013-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KB7
 | | HCV NS5B GT1B N316Y with CMPD 32 | | Descriptor: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KE5
 | | HCV NS5B GT1B N316Y with GSK5852 | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-25 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KHM
 | | HCV NS5B GT1A with GSK5852 | | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-30 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KBI
 | | HCV NS5B GT1B N316Y with CMPD 4 | | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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2X3V
 | | Structure of The F-BAR Domain of Mouse Syndapin I | | Descriptor: | PROTEIN KINASE C AND CASEIN KINASE SUBSTRATE IN NEURONS PROTEIN 1 | | Authors: | Ma, Q, Rao, Y, Vahedi-Faridi, A, Saenger, W, Haucke, V. | | Deposit date: | 2010-01-27 | | Release date: | 2010-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Molecular Basis for SH3 Domain Regulation of F-Bar-Mediated Membrane Deformation.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4KAI
 | | HCV NS5B GT1B N316 with GSK5852A | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-22 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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2X3X
 | | structure of mouse syndapin I (crystal form 1) | | Descriptor: | PROTEIN KINASE C AND CASEIN KINASE SUBSTRATE IN NEURONS PROTEIN 1 | | Authors: | Ma, Q, Rao, Y, Vahedi-Faridi, A, Saenger, W, Haucke, V. | | Deposit date: | 2010-01-28 | | Release date: | 2010-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Molecular Basis for SH3 Domain Regulation of F-Bar-Mediated Membrane Deformation.
Proc.Natl.Acad.Sci.USA, 107, 2010
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8QZP
 | | Structure of the non-mitochondrial citrate synthase from Ananas comosus | | Descriptor: | Citrate synthase | | Authors: | Lo, Y.K, Bohn, S, Sendker, F.L, Schuller, J.M, Hochberg, G. | | Deposit date: | 2023-10-28 | | Release date: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.15 Å) | | Cite: | Frequent transitions in self-assembly across the evolution of a central metabolic enzyme.
Biorxiv, 2024
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2X3W
 | | structure of mouse syndapin I (crystal form 2) | | Descriptor: | PROTEIN KINASE C AND CASEIN KINASE SUBSTRATE IN NEURONS PROTEIN 1 | | Authors: | Ma, Q, Rao, Y, Saenger, W, Haucke, V. | | Deposit date: | 2010-01-28 | | Release date: | 2010-04-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Molecular Basis for SH3 Domain Regulation of F-Bar-Mediated Membrane Deformation.
Proc.Natl.Acad.Sci.USA, 107, 2010
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2XZG
 | | Clathrin Terminal Domain Complexed with Pitstop 1 | | Descriptor: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE, ACETATE ION, CLATHRIN HEAVY CHAIN 1, ... | | Authors: | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | | Deposit date: | 2010-11-25 | | Release date: | 2011-08-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Role of the Clathrin Terminal Domain in Regulating Coated Pit Dynamics Revealed by Small Molecule Inhibition.
Cell(Cambridge,Mass.), 146, 2011
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6NMJ
 | | Crystal Structure of Rat Ric-8A G alpha binding domain, "Paratone-N Immersed" | | Descriptor: | Resistance to inhibitors of cholinesterase 8 homolog A (C. elegans) | | Authors: | Zeng, B, Mou, T.C, Sprang, S.R. | | Deposit date: | 2019-01-11 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure, Function, and Dynamics of the G alpha Binding Domain of Ric-8A.
Structure, 27, 2019
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6NMG
 | | Crystal Structure of Rat Ric-8A G alpha binding domain | | Descriptor: | Resistance to inhibitors of cholinesterase 8 homolog A (C. elegans), SULFATE ION | | Authors: | Zeng, B, Mou, T.C, Sprang, S.R. | | Deposit date: | 2019-01-10 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure, Function, and Dynamics of the G alpha Binding Domain of Ric-8A.
Structure, 27, 2019
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5MZL
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5N4O
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5N4U
 | | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one | | Descriptor: | 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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5N52
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5N5M
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5N4R
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5N4Z
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4G55
 | | Clathrin terminal domain complexed with pitstop 2 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Clathrin heavy chain 1, ... | | Authors: | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | | Deposit date: | 2012-07-17 | | Release date: | 2012-08-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Role of the clathrin terminal domain in regulating coated pit dynamics revealed by small molecule inhibition.
Cell(Cambridge,Mass.), 146, 2011
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5N4V
 | | Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 2-cyclopropyl-4,5-dimethylthieno[5,4-d]pyrimidine-6-carboxylic acid | | Descriptor: | 2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid, GLYCEROL, Pimtide, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
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