6BQD
 
 | | TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.136 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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5EDC
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5EDB
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4BSQ
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide, CATHEPSIN S, SULFATE ION | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Hilpert, H. | | Deposit date: | 2013-06-11 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
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4BS5
 | | MOUSE CATHEPSIN S WITH COVALENT LIGAND | | Descriptor: | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide, CATHEPSIN S | | Authors: | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | | Deposit date: | 2013-06-07 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
J.Med.Chem., 56, 2013
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5EDE
 | | human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A | | Descriptor: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Joseph, C, Rudolph, M.G. | | Deposit date: | 2015-10-21 | | Release date: | 2016-03-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDH
 | | human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% | | Descriptor: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rudolph, M.G. | | Deposit date: | 2015-10-21 | | Release date: | 2016-03-09 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5EDG
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5EDI
 | | human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | | Descriptor: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rudolph, M.G. | | Deposit date: | 2015-10-21 | | Release date: | 2016-03-09 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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4J48
 | | Crystal structure of XIAP-BIR2 domain with AMRV bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, GLYCEROL, PEPTIDE (ALA-MET-ARG-VAL), ... | | Authors: | Gosu, R. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J44
 | | Crystal structure of XIAP-BIR2 domain with AIAV bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-ILE-ALA-VAL), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J45
 | | Crystal structure of XIAP-BIR2 domain with ATAA bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-THR-ALA-ALA), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J47
 | | Crystal structure of XIAP-BIR2 domain with SVPI bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (SER-VAL-PRO-ILE), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J3Y
 | | Crystal structure of XIAP-BIR2 domain | | Descriptor: | E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J46
 | | Crystal structure of XIAP-BIR2 domain with AVPI bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-VAL-PRO-ILE), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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