PDB: 47720 件ウェブページステータス検索Chemie searchBIRD

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5R8V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b 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 (1.479 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
2ZWT	Crystal Structure of Ferric Cytochrome P450cam 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... 著者 Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. 登録日 2008-12-18 公開日 2009-02-17 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Substrate binding induces structural changes in cytochrome P450cam Acta Crystallogr.,Sect.F, 65, 2009
5R9A	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha 分子名称: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ... 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 (1.53 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
5R9Q	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha 分子名称: 1-phenylmethoxyurea, CHLORIDE 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 (1.645 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
5RA5	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha 分子名称: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-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 (1.54 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
5R91	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha 分子名称: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, 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 (1.731 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
5R9M	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a 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 (1.809 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
5RA1	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha 分子名称: 2-phenoxyacetamide, 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 (1.61 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
3EIO	Crystal Structure Analysis of DPPIV Inhibitor 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid, ... 著者 Ahn, J.H, Lee, J.-O. 登録日 2008-09-17 公開日 2008-11-04 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Synthesis and biological evaluation of homopiperazine derivatives with beta-aminoacyl group as dipeptidyl peptidase IV inhibitors Bioorg.Med.Chem.Lett., 18, 2008
3A25	Crystal structure of P. horikoshii TYW2 in complex with AdoMet 分子名称: S-ADENOSYLMETHIONINE, Uncharacterized protein PH0793 著者 Umitsu, M, Nishimasu, H, Ishitani, R, Nureki, O. 登録日 2009-04-28 公開日 2009-09-15 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structural basis of AdoMet-dependent aminocarboxypropyl transfer reaction catalyzed by tRNA-wybutosine synthesizing enzyme, TYW2 Proc.Natl.Acad.Sci.USA, 106, 2009
4H8Y	Radiation damage study of lysozyme- 0.14 MGy 分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C 著者 Sutton, K.A, Snell, E.H. 登録日 2012-09-24 公開日 2013-05-15 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.1998 Å) 主引用文献 Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies. Acta Crystallogr.,Sect.D, 69, 2013
3EAI	Structure of inhibited murine iNOS oxygenase domain 分子名称: 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... 著者 Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. 登録日 2008-08-25 公開日 2008-10-07 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3EJD	Crystal Structure of P450BioI in complex with hexadec-9Z-enoic acid ligated Acyl Carrier Protein 分子名称: Acyl carrier protein, Biotin biosynthesis cytochrome P450-like enzyme, CHLORIDE ION, ... 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
3E7S	Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791 分子名称: ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, HEME C, Nitric oxide synthase, ... 著者 Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. 登録日 2008-08-18 公開日 2008-10-07 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3E7M	Structure of murine iNOS oxygenase domain with inhibitor AR-C95791 分子名称: 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, ... 著者 Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. 登録日 2008-08-18 公開日 2008-10-07 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3E8T	Crystal Structure of Epiphyas postvittana Takeout 1 分子名称: Takeout-like protein 1, Ubiquinone-8 著者 Hamiaux, C, Stanley, D, Greenwood, D.R, Baker, E.N, Newcomb, R.D. 登録日 2008-08-20 公開日 2008-12-09 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Crystal structure of Epiphyas postvittana takeout 1 with bound ubiquinone supports a role as ligand carriers for takeout proteins in insects J.Biol.Chem., 284, 2009
1PMA	PROTEASOME FROM THERMOPLASMA ACIDOPHILUM 分子名称: PROTEASOME 著者 Loewe, J, Stock, D, Jap, B, Zwickl, P, Baumeister, W, Huber, R. 登録日 1994-12-19 公開日 1996-06-20 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (3.4 Å) 主引用文献 Crystal structure of the 20S proteasome from the archaeon T. acidophilum at 3.4 A resolution. Science, 268, 1995
3KF7	Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound 分子名称: 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 著者 Shieh, H.-S, Williams, J.M, Stegeman, R.A, Xing, L, Jerome, K.D. 登録日 2009-10-27 公開日 2009-12-29 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition. Bioorg.Med.Chem.Lett., 20, 2010
1YQJ	Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor 分子名称: 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION 著者 Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. 登録日 2005-02-01 公開日 2005-04-26 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase. Bioorg.Med.Chem.Lett., 15, 2005
6ZBO	HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) 分子名称: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... 著者 Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. 登録日 2020-06-08 公開日 2021-04-07 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
6ZBN	HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4) 分子名称: Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... 著者 Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J. 登録日 2020-06-08 公開日 2021-04-07 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.01 Å) 主引用文献 Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
3KER	D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with inhibitor 4-IPP 分子名称: 4-phenylpyrimidine, CHLORIDE ION, D-dopachrome decarboxylase, ... 著者 Zierow, S, Lolis, E. 登録日 2009-10-26 公開日 2010-10-13 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.78 Å) 主引用文献 Targeting distinct tautomerase sites of D-DT and MIF with a single molecule for inhibition of neutrophil lung recruitment. Faseb J., 28, 2014
6YYN	Structure of Cathepsin S in complex with Compound 14 分子名称: CITRATE ANION, Cathepsin S, SULFATE ION, ... 著者 Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. 登録日 2020-05-05 公開日 2021-05-12 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.22 Å) 主引用文献 Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
1Z1R	HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2 分子名称: 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION 著者 Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. 登録日 2005-03-06 公開日 2005-03-22 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease Biochemistry, 38, 1999
3KDF	X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression 分子名称: 1,2-ETHANEDIOL, Replication protein A 14 kDa subunit, Replication protein A 32 kDa subunit 著者 Burgie, E.S, Bingman, C.A, Phillips Jr, G.N, Fox, B.G, Makino, S.-I, Center for Eukaryotic Structural Genomics (CESG) 登録日 2009-10-22 公開日 2009-12-01 最終更新日 2021-10-13 実験手法 X-RAY DIFFRACTION (1.975 Å) 主引用文献 X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression To be Published

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