PDB: 222415 件ウェブページステータス検索Chemie searchBIRD

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4FPK	Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-methylbenzyl)ammonio]ethanesulfonate 分子名称: 2-[(3-methylbenzyl)amino]ethanesulfonic acid, DIMETHYL SULFOXIDE, Sialidase B 著者 Brear, P. 登録日 2012-06-22 公開日 2012-10-31 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases. Chembiochem, 13, 2012
4FRE	Crystal Structure of BBBB+UDP+Gal at pH 6.5 with MPD as the cryoprotectant 分子名称: DI(HYDROXYETHYL)ETHER, Histo-blood group ABO system transferase, URIDINE-5'-DIPHOSPHATE, ... 著者 Johal, A.R, Alfaro, J.A, Blackler, R.J, Schuman, B, Borisova, S.N, Evans, S.V. 登録日 2012-06-26 公開日 2013-12-25 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 pH-induced conformational changes in human ABO(H) blood group glycosyltransferases confirm the importance of electrostatic interactions in the formation of the semi-closed state. Glycobiology, 24, 2014
3DXR	Crystal structure of the yeast inter-membrane space chaperone assembly TIM9.10 分子名称: Mitochondrial import inner membrane translocase subunit TIM10, Mitochondrial import inner membrane translocase subunit TIM9 著者 Webb, C.T, Gulbis, J.M. 登録日 2008-07-24 公開日 2008-12-23 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Structural and functional requirements for activity of the Tim9-Tim10 complex in mitochondrial protein import Mol Biol Cell, 20, 2009
4FRM	Crystal Structure of BBBB+UDP+Gal at pH 7.0 with MPD as the cryoprotectant 分子名称: Histo-blood group ABO system transferase, URIDINE-5'-DIPHOSPHATE, beta-D-galactopyranose 著者 Johal, A.R, Alfaro, J.A, Blackler, R.J, Schuman, B, Borisova, S.N, Evans, S.V. 登録日 2012-06-26 公開日 2013-12-25 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 pH-induced conformational changes in human ABO(H) blood group glycosyltransferases confirm the importance of electrostatic interactions in the formation of the semi-closed state. Glycobiology, 24, 2014
4FKY	Crystal structure of nucleoside diphosphate kinase B from Trypanosoma brucei bound to GTP 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... 著者 Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2012-06-13 公開日 2012-06-27 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Crystal structure of nucleoside diphosphate kinase B from Trypanosma brucei bound to GTP To be Published
5SSE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe 分子名称: 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-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
4FOX	Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed 分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, TOMUDEX, Thymidylate synthase 著者 Reddy, M.C.M, Bruning, J.B, Sacchettini, J.C, Harshbarger, W, TB Structural Genomics Consortium (TBSGC) 登録日 2012-06-21 公開日 2013-08-07 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Crystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: Insights into the selectivity and mode of inhibition To be Published
5SQC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-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 (1.05 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
5SRZ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers 分子名称: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-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 (1.05 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
5SQ6	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406 分子名称: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-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
5SQ5	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers 分子名称: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)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
5SSF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN 分子名称: 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-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
5SQA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-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 (1.05 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
5SS0	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v 分子名称: 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-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
5SQ9	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]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
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
5SQ7	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880 分子名称: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-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
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
5SQD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,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 (1.05 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
5SQH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer 分子名称: (1S,2S)-1-[2-chloro-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
5SSH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer 分子名称: 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine, 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
5SQG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894430 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-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
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
5SQI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)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
5SSI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU 分子名称: (3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-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

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