2VTP
 
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2X58
 | | The crystal structure of MFE1 liganded with CoA | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, COENZYME A, GLYCEROL, ... | | Authors: | Kasaragod, P, Venkatesan, R, Kiema, T.R, Hiltunen, J.K, Wierenga, R.K. | | Deposit date: | 2010-02-05 | | Release date: | 2010-05-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Crystal Structure of Liganded Rat Peroxisomal Multifunctional Enzyme Type 1: A Flexible Molecule with Two Interconnected Active Sites
J.Biol.Chem., 285, 2010
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2WSY
 | | CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE | | Authors: | Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I. | | Deposit date: | 1998-02-18 | | Release date: | 1999-03-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
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2VTS
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-15 | | Release date: | 2008-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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2W1D
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | 2-(1H-pyrazol-3-yl)-1H-benzimidazole, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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2WPU
 | | Chaperoned ruthenium metallodrugs that recognize telomeric DNA | | Descriptor: | (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III), GLYCEROL, STREPTAVIDIN, ... | | Authors: | Heinisch, T, Schirmer, T, Zimbron, J.M, Sardo, A, Wohlschlager, T, Gradinaru, J, Creus, M, Ward, T.R. | | Deposit date: | 2009-08-10 | | Release date: | 2010-10-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Chemo-Genetic Optimization of DNA Recognition by Metallodrugs Using a Presenter-Protein Strategy.
Chemistry, 16, 2010
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2W1I
 | | Structure determination of Aurora Kinase in complex with inhibitor | | Descriptor: | 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM, JAK2 | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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2WV5
 | | Crystal structure of foot-and-mouth disease virus 3C protease in complex with a decameric peptide corresponding to the VP1-2A cleavage junction with a GLN to Glu substitution at P1 | | Descriptor: | FOOT AND MOUTH DISEASE VIRUS (SEROTYPE A) VARIANT VP1 CAPSID PROTEIN, PICORNAIN 3C | | Authors: | Zunszain, P.A, Knox, S.R, Sweeney, T.R, Yang, J, Roque-Rosell, N, Belsham, G.J, Leatherbarrow, R.J, Curry, S. | | Deposit date: | 2009-10-13 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Insights Into Cleavage Specificity from the Crystal Structure of Foot-and-Mouth Disease Virus 3C Protease Complexed with a Peptide Substrate.
J.Mol.Biol., 395, 2010
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2VOC
 | | THIOREDOXIN A ACTIVE SITE MUTANTS FORM MIXED DISULFIDE DIMERS THAT RESEMBLE ENZYME-SUBSTRATE REACTION INTERMEDIATE | | Descriptor: | DI(HYDROXYETHYL)ETHER, THIOREDOXIN | | Authors: | Kouwen, T.R.H.M, Andrell, J, Schrijver, R, Dubois, J.Y.F, Maher, M.J, Iwata, S, Carpenter, E.P, van Dijl, J.M. | | Deposit date: | 2008-02-13 | | Release date: | 2009-03-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Thioredoxin A active-site mutants form mixed disulfide dimers that resemble enzyme-substrate reaction intermediates.
J. Mol. Biol., 379, 2008
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2WV4
 | | Crystal structure of foot-and-mouth disease virus 3C protease in complex with a decameric peptide corresponding to the VP1-2A cleavage junction | | Descriptor: | FOOT AND MOUTH DISEASE VIRUS (SEROTYPE A) VARIANT VP1 CAPSID PROTEIN, PICORNAIN 3C | | Authors: | Zunszain, P.A, Knox, S.R, Sweeney, T.R, Yang, J, Roque-Rosell, N, Belsham, G.J, Leatherbarrow, R.J, Curry, S. | | Deposit date: | 2009-10-13 | | Release date: | 2009-10-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insights Into Cleavage Specificity from the Crystal Structure of Foot-and-Mouth Disease Virus 3C Protease Complexed with a Peptide Substrate.
J.Mol.Biol., 395, 2010
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2W1H
 | | Fragment-Based Discovery of the Pyrazol-4-yl urea (AT9283), a Multi- targeted Kinase Inhibitor with Potent Aurora Kinase Activity | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE | | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | | Deposit date: | 2008-10-17 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
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2XAB
 | | Structure of HSP90 with an inhibitor bound | | Descriptor: | 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-03-30 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2XDB
 | | A processed non-coding RNA regulates a bacterial antiviral system | | Descriptor: | COBALT (II) ION, SULFATE ION, TOXI, ... | | Authors: | Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C. | | Deposit date: | 2010-04-30 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Processed Noncoding RNA Regulates an Altruistic Bacterial Antiviral System.
Nat.Struct.Mol.Biol., 18, 2011
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2XDK
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-04 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XDD
 | | A processed non-coding RNA regulates a bacterial antiviral system | | Descriptor: | TOXI, TOXN, ZINC ION | | Authors: | Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C. | | Deposit date: | 2010-04-30 | | Release date: | 2011-01-12 | | Last modified: | 2015-09-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The Phage Abortive Infection System, Toxin, Functions as a Protein-RNA Toxin-Antitoxin Pair.
Proc.Natl.Acad.Sci.USA, 106, 2009
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2XHX
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-06-21 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XHR
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-06-21 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XD0
 | | A processed non-coding RNA regulates a bacterial antiviral system | | Descriptor: | TOXI, TOXN | | Authors: | Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C. | | Deposit date: | 2010-04-28 | | Release date: | 2011-01-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A processed noncoding RNA regulates an altruistic bacterial antiviral system.
Nat. Struct. Mol. Biol., 18, 2011
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2XDS
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XDL
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-04 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XJG
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
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2Y37
 | | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | | Descriptor: | 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T.N, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | | Deposit date: | 2010-12-19 | | Release date: | 2011-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
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2XDU
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ... | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2Y2F
 | | Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design | | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE YOPH, [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM | | Authors: | Lountos, G.T, Bahta, M, Dyas, B, Ulrich, R.G, Waugh, D.S, Burke, T.R. | | Deposit date: | 2010-12-14 | | Release date: | 2011-03-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Utilization of Nitrophenylphosphates and Oxime-Based Ligation for the Development of Nanomolar Affinity Inhibitors of the Yersinia Pestis Outer Protein H (Yoph) Phosphatase.
J.Med.Chem., 54, 2011
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6ZH7
 | | Crystal structure of fatty acid photodecarboxylase in the dark state determined by serial femtosecond crystallography at room temperature | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | | Authors: | Hadjidemetriou, K, Coquelle, N, Weik, M, Schlichting, I, Barends, T.R.M, Colletier, J.P. | | Deposit date: | 2020-06-21 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism and dynamics of fatty acid photodecarboxylase.
Science, 372, 2021
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