PDB: 48062 件ウェブページステータス検索Chemie searchBIRD

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1ESE	THE MOLECULAR MECHANISM OF ENANTIORECOGNITION BY ESTERASES 分子名称: DIETHYL PHOSPHONATE, ESTERASE 著者 Wei, Y, Schottel, J.L, Derewenda, U, Swenson, L, Patkar, S, Derewenda, Z.S. 登録日 1994-10-07 公開日 1995-10-15 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 A novel variant of the catalytic triad in the Streptomyces scabies esterase. Nat.Struct.Biol., 2, 1995
5R8W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha 分子名称: 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9C	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha 分子名称: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ACETATE ION, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8Z	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha 分子名称: 6-methoxypyridine-3-carbothioamide, ACETATE ION, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9E	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.775 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9R	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha 分子名称: 4-acetyl-N-ethylpiperazine-1-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA7	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha 分子名称: 4-methylbenzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.92 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.67 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA8	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha 分子名称: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R10	PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 14, DMSO-free 分子名称: A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 著者 Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. 登録日 2020-02-12 公開日 2020-06-03 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R97	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha 分子名称: 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, CHLORIDE ION, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.438 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9L	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a in complex with MAP kinase p38-alpha 分子名称: (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol, CHLORIDE ION, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA3	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N10836b in complex with MAP kinase p38-alpha 分子名称: (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R94	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 in complex with MAP kinase p38-alpha 分子名称: 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile, ACETATE ION, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9H	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9Y	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha 分子名称: 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
1NI6	Comparisions of the Heme-Free and-Bound Crystal Structures of Human Heme Oxygenase-1 分子名称: CHLORIDE ION, Heme oxygenase 1, alpha-D-glucopyranose-(1-1)-alpha-D-glucopyranose 著者 Lad, L, Schuller, D.J, Friedman, J, Li, H, Shimizu, H, Ortiz de Montellano, P.R, Poulos, T.L. 登録日 2002-12-21 公開日 2003-04-01 最終更新日 2023-08-16 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Comparison of the heme-free and -bound crystal structures of human heme oxygenase-1 J.Biol.Chem., 278, 2003
5R95	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 in complex with MAP kinase p38-alpha 分子名称: 1,2-ETHANEDIOL, 1-(4-aminophenyl)pyrrole-2,5-dione, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9G	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 in complex with MAP kinase p38-alpha 分子名称: (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9X	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13611a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
1EQH	THE 2.7 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH FLURBIPROFEN 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN, PROSTAGLANDIN H2 SYNTHASE-1, ... 著者 Loll, P.J, Selinsky, B.S, Gupta, K, Sharkey, C.T. 登録日 2000-04-04 公開日 2001-04-11 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations. Biochemistry, 40, 2001
1HT5	THE 2.75 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH METHYL ESTER FLURBIPROFEN 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN METHYL ESTER, PROSTAGLANDIN H2 SYNTHASE-1, ... 著者 Selinsky, B.S, Gupta, K, Sharkey, C.T, Loll, P.J. 登録日 2000-12-28 公開日 2001-04-11 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2.75 Å) 主引用文献 Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations. Biochemistry, 40, 2001
3EJE	Crystal Structure of P450BioI in complex with octadec-9Z-enoic acid ligated Acyl Carrier Protein 分子名称: Acyl carrier protein, Biotin biosynthesis cytochrome P450-like enzyme, PROTOPORPHYRIN IX CONTAINING FE, ... 著者 Cryle, M.J, Schlichting, I. 登録日 2008-09-18 公開日 2008-10-07 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex. Proc.Natl.Acad.Sci.Usa, 105, 2008
5AD9	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2015-08-20 公開日 2015-10-28 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
5AD8	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2015-08-20 公開日 2015-10-28 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.905 Å) 主引用文献 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015

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