4RVK
 
 | | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | | Authors: | Wiesmann, C, Wu, P. | | Deposit date: | 2014-11-26 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1.
J.Med.Chem., 58, 2015
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2GUM
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1G6N
 | | 2.1 ANGSTROM STRUCTURE OF CAP-CAMP | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CATABOLITE GENE ACTIVATOR PROTEIN | | Authors: | Passner, J.M, Schultz, S.C, Steitz, T.A. | | Deposit date: | 2000-11-07 | | Release date: | 2000-12-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Modeling the cAMP-induced allosteric transition using the crystal structure of CAP-cAMP at 2.1 A resolution.
J.Mol.Biol., 304, 2000
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5P92
 | | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-29 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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3V3M
 | | Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Jacobs, J, Grum-Tokars, V, Zhou, Y, Turlington, M, Saldanha, S.A, Chase, P, Eggler, A, Dawson, E.S, Baez-Santos, Y.M, Tomar, S, Mielech, A.M, Baker, S.C, Lindsley, C.W, Hodder, P, Mesecar, A, Stauffer, S.R. | | Deposit date: | 2011-12-13 | | Release date: | 2013-01-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
J.Med.Chem., 56, 2013
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5P8Z
 | | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-29 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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5P9D
 | | rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2016-08-30 | | Release date: | 2017-08-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of a COMT complex
To be published
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1CFN
 | | ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-RELATED PEPTIDE | | Descriptor: | PROTEIN (BOUND PEPTIDE), PROTEIN (IGG2A KAPPA ANTIBODY CB41 (LIGHT CHAIN)), PROTEIN (IGG2A-KAPPA ANTIBODY CB41 (HEAVY CHAIN)) | | Authors: | Keitel, T, Kramer, A, Wessner, H, Scholz, C, Schneider-Mergener, J, Hoehne, W. | | Deposit date: | 1999-03-19 | | Release date: | 1999-03-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystallographic analysis of anti-p24 (HIV-1) monoclonal antibody cross-reactivity and polyspecificity.
Cell(Cambridge,Mass.), 91, 1997
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1CG6
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2ABS
 | | Crystal structure of T. gondii adenosine kinase complexed with AMP-PCP | | Descriptor: | CHLORIDE ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, SODIUM ION, ... | | Authors: | Zhang, Y, el Kouni, M.H, Ealick, S.E. | | Deposit date: | 2005-07-16 | | Release date: | 2006-01-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of Toxoplasma gondii adenosine kinase in complex with an ATP analog at 1.1 angstroms resolution.
Acta Crystallogr.,Sect.D, 62, 2006
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1CGQ
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3F7H
 | | Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing protein 7, ... | | Authors: | Franklin, M.C, Fairbrother, W.J, Cohen, F. | | Deposit date: | 2008-11-09 | | Release date: | 2009-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold
J.Med.Chem., 52, 2009
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1J98
 | | The 1.2 Angstrom Structure of Bacillus subtilis LuxS | | Descriptor: | AUTOINDUCER-2 PRODUCTION PROTEIN LUXS, ZINC ION | | Authors: | Ruzheinikov, S.N, Das, S.K, Sedelnikova, S.E, Hartley, A, Foster, S.J, Horsburgh, M.J, Cox, A.G, McCleod, C.W, Mekhalfia, A, Blackburn, G.M, Rice, D.W, Baker, P.J. | | Deposit date: | 2001-05-24 | | Release date: | 2001-06-06 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The 1.2 A Structure of a Novel Quorum-Sensing Protein, Bacillus subtilis LuxS
J.Mol.Biol., 313, 2001
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7GTF
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000754b | | Descriptor: | 1,2-benzoxazol-3-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GSK
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1ZBX
 | | Crystal structure of a Orc1p-Sir1p complex | | Descriptor: | Origin recognition complex subunit 1, Regulatory protein SIR1 | | Authors: | Hsu, H.C, Stillman, B, Xu, R.M. | | Deposit date: | 2005-04-09 | | Release date: | 2005-06-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for origin recognition complex 1 protein-silence information regulator 1 protein interaction in epigenetic silencing
Proc.Natl.Acad.Sci.USA, 102, 2005
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5S9P
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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4CWA
 | | Structure of Plasmodium Falciparum Spermidine Synthase in Complex with 1H-Benzimidazole-2-pentanamine | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 5-(1H-benzimidazol-2-yl)pentan-1-amine, SPERMIDINE SYNTHASE | | Authors: | Sprenger, J, Halander, J.C, Svensson, B, Al-Karadaghi, S, Persson, L. | | Deposit date: | 2014-04-01 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Three-Dimensional Structures of Plasmodium Falciparum Spermidine Synthase with Bound Inhibitors Suggest New Strategies for Drug Design.
Acta Crystallogr.,Sect.D, 71, 2015
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3FJV
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2E6N
 | | Solution structure of the TUDOR domain of Staphylococcal nuclease domain-containing protein 1 | | Descriptor: | Staphylococcal nuclease domain-containing protein 1 | | Authors: | Dang, W, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Terada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-12-27 | | Release date: | 2007-07-03 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the TUDOR domain of Staphylococcal nuclease domain-containing protein 1
To be Published
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2JDI
 | | Ground state structure of F1-ATPase from bovine heart mitochondria (Bovine F1-ATPase crystallised in the absence of azide) | | Descriptor: | ATP SYNTHASE DELTA CHAIN, ATP SYNTHASE EPSILON CHAIN, ATP SYNTHASE GAMMA CHAIN, ... | | Authors: | Bowler, M.W, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2007-01-09 | | Release date: | 2007-03-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ground State Structure of F1-ATPase from Bovine Heart Mitochondria at 1.9 A Resolution
J.Biol.Chem., 282, 2007
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4CL1
 | | The crystal structure of NS5A domain 1 from genotype 1a reveals new clues to the mechanism of action for dimeric HCV inhibitors | | Descriptor: | NON-STRUCTURAL PROTEIN 5A, SULFATE ION, ZINC ION | | Authors: | Lambert, S.M, Langley, D.R, Garnett, J.A, Angell, R, Hedgethorne, K, Meanwell, N.A, Matthews, S.J. | | Deposit date: | 2014-01-10 | | Release date: | 2014-04-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The Crystal Structure of Ns5A Domain 1 from Genotype 1A Reveals New Clues to the Mechanism of Action for Dimeric Hcv Inhibitors.
Protein Sci., 23, 2014
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3QVU
 | | Crystal structure of Ancestral variant b9 of SULT 1A1 in complex with PAP and p-nitrophenol | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-3'-5'-DIPHOSPHATE, P-NITROPHENOL, ... | | Authors: | Alcolombri, U, Elias, M, Tawfik, D.S. | | Deposit date: | 2011-02-26 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Directed evolution of sulfotransferases and paraoxonases by ancestral libraries.
J.Mol.Biol., 411, 2011
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4CLY
 | | Crystal structure of human soluble Adenylyl Cyclase soaked with biselenite | | Descriptor: | 1,2-ETHANEDIOL, ADENYLATE CYCLASE TYPE 10, BISELENITE ION, ... | | Authors: | Kleinboelting, S, Weyand, M, Steegborn, C. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structures of Human Soluble Adenylyl Cyclase Reveal Mechanisms of Catalysis and of its Activation Through Bicarbonate.
Proc.Natl.Acad.Sci.USA, 111, 2014
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1VGL
 | | Crystal structure of tetrameric KaiB from T.elongatus BP-1 | | Descriptor: | Circadian clock protein kaiB, MERCURY (II) ION | | Authors: | Iwase, R, Imada, K, Hayashi, F, Uzumaki, T, Namba, K, Ishiura, M. | | Deposit date: | 2004-04-27 | | Release date: | 2005-08-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Functionally important substructures of circadian clock protein KaiB in a unique tetramer complex.
J.Biol.Chem., 280, 2005
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