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PDB: 907 件
2VTP
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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.
分子名称: CELL DIVISION PROTEIN KINASE 2, {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
著者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.
登録日2008-05-15
公開日2008-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献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
2X58
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The crystal structure of MFE1 liganded with CoA
分子名称: ADENOSINE-5'-DIPHOSPHATE, COENZYME A, GLYCEROL, ...
著者Kasaragod, P, Venkatesan, R, Kiema, T.R, Hiltunen, J.K, Wierenga, R.K.
登録日2010-02-05
公開日2010-05-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The Crystal Structure of Liganded Rat Peroxisomal Multifunctional Enzyme Type 1: A Flexible Molecule with Two Interconnected Active Sites
J.Biol.Chem., 285, 2010
2WSY
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CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE
分子名称: PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE
著者Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
登録日1998-02-18
公開日1999-03-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
2VTS
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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.
分子名称: 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2
著者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.
登録日2008-05-15
公開日2008-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
2W1D
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Structure determination of Aurora Kinase in complex with inhibitor
分子名称: 2-(1H-pyrazol-3-yl)-1H-benzimidazole, SERINE/THREONINE-PROTEIN KINASE 6
著者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.
登録日2008-10-17
公開日2009-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.97 Å)
主引用文献Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2WPU
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Chaperoned ruthenium metallodrugs that recognize telomeric DNA
分子名称: (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, ...
著者Heinisch, T, Schirmer, T, Zimbron, J.M, Sardo, A, Wohlschlager, T, Gradinaru, J, Creus, M, Ward, T.R.
登録日2009-08-10
公開日2010-10-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Chemo-Genetic Optimization of DNA Recognition by Metallodrugs Using a Presenter-Protein Strategy.
Chemistry, 16, 2010
2W1I
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Structure determination of Aurora Kinase in complex with inhibitor
分子名称: 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM, JAK2
著者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.
登録日2008-10-17
公開日2009-01-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2WV5
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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
分子名称: FOOT AND MOUTH DISEASE VIRUS (SEROTYPE A) VARIANT VP1 CAPSID PROTEIN, PICORNAIN 3C
著者Zunszain, P.A, Knox, S.R, Sweeney, T.R, Yang, J, Roque-Rosell, N, Belsham, G.J, Leatherbarrow, R.J, Curry, S.
登録日2009-10-13
公開日2009-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献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
2VOC
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THIOREDOXIN A ACTIVE SITE MUTANTS FORM MIXED DISULFIDE DIMERS THAT RESEMBLE ENZYME-SUBSTRATE REACTION INTERMEDIATE
分子名称: DI(HYDROXYETHYL)ETHER, THIOREDOXIN
著者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.
登録日2008-02-13
公開日2009-03-10
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Thioredoxin A active-site mutants form mixed disulfide dimers that resemble enzyme-substrate reaction intermediates.
J. Mol. Biol., 379, 2008
2WV4
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Crystal structure of foot-and-mouth disease virus 3C protease in complex with a decameric peptide corresponding to the VP1-2A cleavage junction
分子名称: FOOT AND MOUTH DISEASE VIRUS (SEROTYPE A) VARIANT VP1 CAPSID PROTEIN, PICORNAIN 3C
著者Zunszain, P.A, Knox, S.R, Sweeney, T.R, Yang, J, Roque-Rosell, N, Belsham, G.J, Leatherbarrow, R.J, Curry, S.
登録日2009-10-13
公開日2009-10-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
2W1H
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Fragment-Based Discovery of the Pyrazol-4-yl urea (AT9283), a Multi- targeted Kinase Inhibitor with Potent Aurora Kinase Activity
分子名称: CELL DIVISION PROTEIN KINASE 2, N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
著者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.
登録日2008-10-17
公開日2009-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2XAB
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Structure of HSP90 with an inhibitor bound
分子名称: 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA,
著者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.
登録日2010-03-30
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
2XDB
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A processed non-coding RNA regulates a bacterial antiviral system
分子名称: COBALT (II) ION, SULFATE ION, TOXI, ...
著者Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C.
登録日2010-04-30
公開日2011-01-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献A Processed Noncoding RNA Regulates an Altruistic Bacterial Antiviral System.
Nat.Struct.Mol.Biol., 18, 2011
2XDK
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-05-04
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDD
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A processed non-coding RNA regulates a bacterial antiviral system
分子名称: TOXI, TOXN, ZINC ION
著者Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C.
登録日2010-04-30
公開日2011-01-12
最終更新日2015-09-16
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献The Phage Abortive Infection System, Toxin, Functions as a Protein-RNA Toxin-Antitoxin Pair.
Proc.Natl.Acad.Sci.USA, 106, 2009
2XHX
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-06-21
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.801 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHR
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-06-21
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XD0
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A processed non-coding RNA regulates a bacterial antiviral system
分子名称: TOXI, TOXN
著者Blower, T.R, Pei, X.Y, Short, F.L, Fineran, P.C, Humphreys, D.P, Luisi, B.F, Salmond, G.P.C.
登録日2010-04-28
公開日2011-01-12
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A processed noncoding RNA regulates an altruistic bacterial antiviral system.
Nat. Struct. Mol. Biol., 18, 2011
2XDS
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-05-07
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDL
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-05-04
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XJG
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者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.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献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
2Y37
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The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)
分子名称: 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ...
著者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.
登録日2010-12-19
公開日2011-04-13
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
2XDU
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Structure of HSP90 with small molecule inhibitor bound
分子名称: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ...
著者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.
登録日2010-05-07
公開日2010-09-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2Y2F
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Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design
分子名称: PROTEIN-TYROSINE PHOSPHATASE YOPH, [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM
著者Lountos, G.T, Bahta, M, Dyas, B, Ulrich, R.G, Waugh, D.S, Burke, T.R.
登録日2010-12-14
公開日2011-03-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献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
6ZH7
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Crystal structure of fatty acid photodecarboxylase in the dark state determined by serial femtosecond crystallography at room temperature
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ...
著者Hadjidemetriou, K, Coquelle, N, Weik, M, Schlichting, I, Barends, T.R.M, Colletier, J.P.
登録日2020-06-21
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mechanism and dynamics of fatty acid photodecarboxylase.
Science, 372, 2021

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