3ILB
 
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2AM5
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3IOQ
 | | Crystal structure of the Carica candamarcensis cysteine protease CMS1MS2 in complex with E-64. | | Descriptor: | 1,2-ETHANEDIOL, CMS1MS2, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, ... | | Authors: | Gomes, M.T.R, Teixeira, R.D, Salas, C.E, Nagem, R.A.P. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-16 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of the Carica candamarcensis cysteine protease CMS1MS2 in complex with E-64
To be Published
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3R7R
 | | Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase | | Descriptor: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Wiesmann, C. | | Deposit date: | 2011-03-22 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
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5EJ4
 | | EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, FORMIC ACID, ... | | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | | Deposit date: | 2015-11-01 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis
J.Am.Chem.Soc., 138, 2016
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4AW2
 | | Crystal structure of CDC42 binding protein kinase alpha (MRCK alpha) | | Descriptor: | 1,2-ETHANEDIOL, 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate, SERINE/THREONINE-PROTEIN KINASE MRCK ALPHA | | Authors: | Elkins, J.M, Muniz, J.R.C, Tan, I, Leung, T, Lafanechere, L, Prudent, R, Abdul Azeez, K, Szklarz, M, Phillips, C, Wang, J, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-05-30 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cdc42 Binding Protein Kinase Alpha (Mrck Alpha)
To be Published
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1GIJ
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2002
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7F9C
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Malhotra, N, Manickam, Y, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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2V0H
 | | Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU) | | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y. | | Deposit date: | 2007-05-14 | | Release date: | 2008-01-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
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7F9A
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L97 | | Descriptor: | 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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1BAY
 | | GLUTATHIONE S-TRANSFERASE YFYF CYS 47-CARBOXYMETHYLATED CLASS PI, FREE ENZYME | | Descriptor: | GLUTATHIONE S-TRANSFERASE CLASS PI | | Authors: | Vega, M.C, Coll, M. | | Deposit date: | 1996-11-02 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The three-dimensional structure of Cys-47-modified mouse liver glutathione S-transferase P1-1. Carboxymethylation dramatically decreases the affinity for glutathione and is associated with a loss of electron density in the alphaB-310B region.
J.Biol.Chem., 273, 1998
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4RLW
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein | | Descriptor: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, ... | | Authors: | Li, J, Dong, Y, Rao, Z.H. | | Deposit date: | 2014-10-18 | | Release date: | 2015-10-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
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7F9B
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L95 | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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3RL8
 | | Crystal structure of hDLG1-PDZ2 complexed with APC | | Descriptor: | 11-mer peptide from Adenomatous polyposis coli protein, Disks large homolog 1 | | Authors: | Zhang, Z, Li, H, Wu, G. | | Deposit date: | 2011-04-19 | | Release date: | 2011-12-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular basis for the recognition of adenomatous polyposis coli by the Discs Large 1 protein.
Plos One, 6, 2011
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4ARX
 | | Lepidoptera-specific toxin Cry1Ac from Bacillus thuringiensis ssp. kurstaki HD-73 | | Descriptor: | 1,3-DIAMINOPROPANE, GLYCEROL, PESTICIDAL CRYSTAL PROTEIN CRY1AC | | Authors: | Derbyshire, D.J, Carroll, J, Ellar, D.J, Li, J. | | Deposit date: | 2012-04-27 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Basis of Galnac-Dependent Receptor Recognition by B. Thuringiensis Toxin Cry1Ac
To be Published
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7JV1
 | | Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, Kinase suppressor of Ras 1, MAGNESIUM ION, ... | | Authors: | Khan, Z.M, Dar, A.C, Scopton, A.P. | | Deposit date: | 2020-08-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Structural basis for the action of the drug trametinib at KSR-bound MEK.
Nature, 588, 2020
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3IU6
 | | Crystal structure of the sixth bromodomain of human poly-bromodomain containing protein 1 (PB1) | | Descriptor: | 1,2-ETHANEDIOL, Protein polybromo-1, ZINC ION | | Authors: | Filippakopoulos, P, Keates, T, Picaud, S, Pike, A.C.W, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-30 | | Release date: | 2009-09-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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7F99
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with L-proline and compound L96 | | Descriptor: | 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, CALCIUM ION, ... | | Authors: | Manickam, Y, Malhotra, N, Sharma, A. | | Deposit date: | 2021-07-04 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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1ZKY
 | | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-3M and A Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide | | Descriptor: | 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Hahm, J.B, Nettles, K.W, Greene, G.L. | | Deposit date: | 2005-05-04 | | Release date: | 2006-05-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
J.Biol.Chem., 281, 2006
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3EDI
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1QNO
 | | The 3-D structure of a Trichoderma reesei b-mannanase from glycoside hydrolase family 5 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ENDO-1,4-B-D-MANNANASE | | Authors: | Sabini, E, Schubert, H, Murshudov, G, Wilson, K.S, Siika-Aho, M, Penttila, M. | | Deposit date: | 1999-10-20 | | Release date: | 2000-10-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Three-Dimensional Structure of a Trichoderma Reesei Beta-Mannanase from Glycoside Hydrolase Family 5.
Acta Crystallogr.,Sect.D, 56, 2000
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4J5A
 | | Human Cyclophilin D Complexed with an Inhibitor | | Descriptor: | 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea, DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | | Deposit date: | 2013-02-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Rationnal Design of small-molecule inhibitors of human Cyclophilins and HCV replication.
to be published
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2WXY
 | | Crystal structure of mouse angiotensinogen in the reduced form | | Descriptor: | 1,2-ETHANEDIOL, ANGIOTENSINOGEN, SODIUM ION | | Authors: | Zhou, A, Wei, Z, Carrell, R.W, Read, R.J. | | Deposit date: | 2009-11-11 | | Release date: | 2010-10-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Redox Switch in Angiotensinogen Modulates Angiotensin Release.
Nature, 468, 2010
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4TOR
 | | Crystal structure of Tankyrase 1 with IWR-8 | | Descriptor: | 1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide, CHLORIDE ION, Tankyrase-1, ... | | Authors: | Chen, H, Zhang, X, Lum, L, Chen, C. | | Deposit date: | 2014-06-06 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Disruption of Wnt/ beta-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of Tankyrase Inhibition in Human Cells.
Mol.Cell.Biol., 35, 2015
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1V9M
 | | Crystal structure of the C subunit of V-type ATPase from Thermus thermophilus | | Descriptor: | GLYCEROL, V-type ATP synthase subunit C | | Authors: | Numoto, N, Kita, A, Miki, K, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-01-26 | | Release date: | 2004-05-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of the C subunit of V-type ATPase from Thermus thermophilus at 1.85 A resolution.
Acta Crystallogr.,Sect.D, 60, 2004
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