PDB: 6191 件ウェブページステータス検索Chemie searchBIRD

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5R8I	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA 分子名称: (1~{R})-1-(4-ethoxyphenyl)ethanamine, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 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
5R8B	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA 分子名称: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 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
5R99	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha 分子名称: 1,2-ETHANEDIOL, 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, 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 (1.89 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
5R9P	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13430a in complex with MAP kinase p38-alpha 分子名称: 4-amino-N-(pyridin-2-yl)benzenesulfonamide, 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 (1.72 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
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
5RA6	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11338a in complex with MAP kinase p38-alpha 分子名称: 1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea, 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 (1.86 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
4CJX	The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor 分子名称: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... 著者 Eadsforth, T.C, Hunter, W.N. 登録日 2013-12-23 公開日 2015-02-04 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity. J.Med.Chem., 58, 2015
4C7J	11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor 分子名称: 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 著者 Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. 登録日 2013-09-23 公開日 2014-09-03 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.16 Å) 主引用文献 Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice. J.Med.Chem., 57, 2014
4C7K	11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor 分子名称: 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 著者 Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. 登録日 2013-09-23 公開日 2014-03-05 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice. J.Med.Chem., 57, 2014
3FZW	Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin 分子名称: EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ... 著者 Caaveiro, J.M.M, Ringe, D, Petsko, G.A. 登録日 2009-01-26 公開日 2009-06-02 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.32 Å) 主引用文献 Hydrogen bond coupling in the ketosteroid isomerase active site. Biochemistry, 48, 2009
2UUF	Thrombin-hirugen binary complex at 1.26A resolution 分子名称: CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ... 著者 Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. 登録日 2007-03-02 公開日 2007-09-04 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.26 Å) 主引用文献 The Determination of Protonation States in Proteins. Acta Crystallogr.,Sect.D, 63, 2007
1YGD	T-To-T(High) quaternary transitions in human hemoglobin: betaW37E alpha zinc beta oxy (10 TEST SETS) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2005-01-04 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.73 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEU	T-To-T(High) quaternary transitions in human hemoglobin: betaW37G OXY (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-28 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.12 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YIH	T-to-T(High) quaternary transitions in human hemoglobin: betaP100A oxy (2.2MM IHP, 20% PEG) (1 test set) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2005-01-11 公開日 2005-01-18 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YG5	T-To-T(High) quaternary transitions in human hemoglobin: betaW37H OXY (2MM IHP, 20% PEG) (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2005-01-04 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YE2	T-To-T(High) quaternary transitions in human hemoglobin: betaY35F oxy (2MM IHP, 20% PEG) (1 test set) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-27 公開日 2005-01-04 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEV	T-To-T(High) quaternary transitions in human hemoglobin: betaW37E OXY (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-28 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.11 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEO	T-To-T(High) quaternary transitions in human hemoglobin: betaW37A OXY (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-28 公開日 2005-02-01 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.22 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1Y45	T-To-T(high) quaternary transitions in human hemoglobin: betaP36A deoxy low-salt (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-11-30 公開日 2004-12-07 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1Y8W	T-To-T(High) quaternary transitions in human hemoglobin: alphaR92A oxy (2mM IHP, 20% PEG) (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-13 公開日 2005-01-04 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YGF	T-to-T(high) quaternary transitions in human hemoglobin: betaH97A oxy (2MM IHP, 20% PEG) (1 test set) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2005-01-04 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YEQ	T-To-T(High) quaternary transitions in human hemoglobin: betaW37Y OXY (10 test sets) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-28 公開日 2005-01-11 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.75 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
1YDZ	T-To-T(High) quaternary transitions in human hemoglobin: alphaY140F oxy (2MM IHP, 20% PEG) (1 test set) 分子名称: Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... 著者 Kavanaugh, J.S, Rogers, P.H, Arnone, A. 登録日 2004-12-27 公開日 2005-01-04 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (3.3 Å) 主引用文献 Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005

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