PDB: 245663 件ウェブページステータス検索Chemie searchBIRD

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5SQV	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894399 - (S,S) isomer 分子名称: (1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
3K98	HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide 分子名称: (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION 著者 Gajiwala, K.S, Davies II, J.F. 登録日 2009-10-15 公開日 2010-02-09 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone. J.Med.Chem., 53, 2010
4R4Q	Crystal structure of RPA70N in complex with 5-(3-((N-(4-(5-carboxyfuran-2-yl)benzyl)acetamido)methyl)phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid 分子名称: 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid, Replication protein A 70 kDa DNA-binding subunit 著者 Feldkamp, M.D, Waterson, A.G, Kennedy, J.P, Patrone, J.D, Pelz, N.F, Frank, A.O, Vangamudi, B, Sousa-Fagundes, E.M, Rossanese, O.W, Fesik, S.W, Chazin, W.J. 登録日 2014-08-19 公開日 2014-11-19 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Diphenylpyrazoles as replication protein a inhibitors. ACS Med Chem Lett, 6, 2015
5DTK	Fragments bound to the OXA-48 beta-lactamase: Compound 17 分子名称: 1,2-ETHANEDIOL, 3,5-di(pyridin-4-yl)benzoic acid, Beta-lactamase, ... 著者 Lund, B.A, Christopeit, T, Leiros, H.-K.S. 登録日 2015-09-18 公開日 2016-05-25 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.60000241 Å) 主引用文献 Screening and Design of Inhibitor Scaffolds for the Antibiotic Resistance Oxacillinase-48 (OXA-48) through Surface Plasmon Resonance Screening. J.Med.Chem., 59, 2016
5SSG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer 分子名称: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SS2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L 分子名称: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SS1	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm 分子名称: (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SR2	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160 分子名称: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SR3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer 分子名称: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT 分子名称: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SS3	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ 分子名称: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SSK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer 分子名称: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
4G2A	Crystal structure of a putative nutrient binding protein (lpg2210) from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 at 2.33 A resolution 分子名称: SULFATE ION, hypothetical protein 著者 Joint Center for Structural Genomics (JCSG) 登録日 2012-07-11 公開日 2012-08-29 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (2.33 Å) 主引用文献 Crystal structure of a hypothetical protein (lpg2210) from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 at 2.33 A resolution To be published
4IJX	Crystal structure of human Ap4A hydrolase E58A mutant complexed with DPO 分子名称: Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical], DIPHOSPHATE, GLYCEROL, ... 著者 Ge, H, Chen, X. 登録日 2012-12-24 公開日 2013-03-20 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Crystal structure of wild-type and mutant human Ap4A hydrolase. Biochem.Biophys.Res.Commun., 432, 2013
4R9X	Crystal Structure of Putative Copper Homeostasis Protein CutC from Bacillus anthracis 分子名称: 1,2-ETHANEDIOL, CALCIUM ION, Copper homeostasis protein CutC, ... 著者 Kim, Y, Zhou, M, Makowska-Grzyska, M, Grimshaw, S, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) 登録日 2014-09-08 公開日 2014-09-17 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (1.8515 Å) 主引用文献 Crystal Structure of Putative Copper Homeostasis Protein CutC from Bacillus anthracis To be Published, 2014
2BF6	Atomic Resolution Structure of the bacterial sialidase NanI from Clostridium perfringens in complex with alpha-Sialic Acid (Neu5Ac). 分子名称: CALCIUM ION, EXO-ALPHA-SIALIDASE, GLYCEROL, ... 著者 Newstead, S, Taylor, G.L. 登録日 2004-12-04 公開日 2006-03-09 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (0.97 Å) 主引用文献 The Structure of Clostridium Perfringens Nani Sialidase and its Catalytic Intermediates. J.Biol.Chem., 283, 2008
3UNY	Bacillus cereus phosphopentomutase T85E variant soaked with glucose 1,6-bisphosphate 分子名称: GLYCEROL, MANGANESE (II) ION, Phosphopentomutase 著者 Iverson, T.M, Birmingham, W.R, Panosian, T.D, Nannemann, D.P, Bachmann, B.O. 登録日 2011-11-16 公開日 2012-02-29 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Molecular Differences between a Mutase and a Phosphatase: Investigations of the Activation Step in Bacillus cereus Phosphopentomutase. Biochemistry, 51, 2012
5SSN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer 分子名称: (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.15 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
351C	STRUCTURE OF CYTOCHROME C551 FROM P. AERUGINOSA REFINED AT 1.6 ANGSTROMS RESOLUTION AND COMPARISON OF THE TWO REDOX FORMS 分子名称: CYTOCHROME C551, PROTOPORPHYRIN IX CONTAINING FE 著者 Matsuura, Y, Takano, T, Dickerson, R.E. 登録日 1981-07-20 公開日 1981-10-02 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Structure of cytochrome c551 from Pseudomonas aeruginosa refined at 1.6 A resolution and comparison of the two redox forms. J.Mol.Biol., 156, 1982
2YIX	Triazolopyridine Inhibitors of p38 分子名称: 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, MITOGEN-ACTIVATED PROTEIN KINASE 14 著者 Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Han, s, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthawaite, R.A, Mahke, A, Marr, E, Mathias, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniak, M.H, Yeadon, M. 登録日 2011-05-17 公開日 2011-11-30 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
5SR9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer 分子名称: Non-structural protein 3, methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-06 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5RKS	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1696844792 分子名称: 1-(diphenylmethyl)azetidin-3-ol, PH-interacting protein 著者 Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. 登録日 2020-06-02 公開日 2020-06-17 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.24 Å) 主引用文献 PanDDA analysis group deposition of ground-state model To Be Published
7FP0	PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08F02 from the F2X-Universal Library 分子名称: 1-cyclopropylimidazolidin-2-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 著者 Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. 登録日 2022-08-26 公開日 2022-11-02 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (1.54 Å) 主引用文献 Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
3V0H	Crystal structure of Ciona intestinalis voltage sensor-containing phosphatase (Ci-VSP), residues 241-576(C363S), complexed with D-MYO-inositol-1,4,5-triphosphate 分子名称: D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, Voltage-sensor containing phosphatase 著者 Liu, L, Kohout, S.C, Xu, Q, Muller, S, Kimberlin, C, Isacoff, E.Y, Minor, D.L. 登録日 2011-12-08 公開日 2012-05-09 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A glutamate switch controls voltage-sensitive phosphatase function. Nat.Struct.Mol.Biol., 19, 2012
5SOM	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer 分子名称: Non-structural protein 3, [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

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