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

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5SSQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291 分子名称: 3-{[(1H-benzimidazole-5-carbonyl)amino]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 (1.15 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
5SPE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer 分子名称: (1S,2S)-1-{4-[(methoxycarbonyl)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 2022-07-13 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
5SOJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer 分子名称: Non-structural protein 3, [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol 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
5SPF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 分子名称: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 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
5SOQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer 分子名称: 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 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
5SPG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 分子名称: 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 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
5SOI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers 分子名称: 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 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
5SPI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{4-[(cyclopropanecarbonyl)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 2022-07-13 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
5SPA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-(4-carbamamidobenzamido)-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 2022-07-13 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
5SPH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer 分子名称: (1R,2S)-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 2022-07-13 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
5SPB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)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 2022-07-13 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
5SPK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer 分子名称: 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 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
5SOL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer 分子名称: (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 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
5SPL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer 分子名称: Non-structural protein 3, [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone 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
4GW3	Crystal Structure of the Lipase from Proteus mirabilis 分子名称: CALCIUM ION, GLYCEROL, ISOPROPYL ALCOHOL, ... 著者 Korman, T.P. 登録日 2012-08-31 公開日 2013-02-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Crystal Structure of Proteus mirabilis Lipase, a Novel Lipase from the Proteus/Psychrophilic Subfamily of Lipase Family I.1. Plos One, 7, 2012
4HAR	Crystal Structure of Rubella virus capsid protein (residues 127-277) 分子名称: CHLORIDE ION, Capsid protein, LAURYL DIMETHYLAMINE-N-OXIDE 著者 Mangala Prasad, V, Fokine, A, Rossmann, M.G. 登録日 2012-09-27 公開日 2013-12-11 最終更新日 2017-11-15 実験手法 X-RAY DIFFRACTION (2.663 Å) 主引用文献 Rubella virus capsid protein structure and its role in virus assembly and infection. Proc.Natl.Acad.Sci.USA, 110, 2013
4GX3	Product Complexes of Porcine Liver Fructose-1,6-bisphosphatase with mutation R22M Reveal a T-state Conformation 分子名称: 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase 1, MAGNESIUM ION, ... 著者 Gao, Y, Honzatko, R.B. 登録日 2012-09-03 公開日 2013-09-04 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Dimer-dimer Interface in Porcine Liver Fructose-1,6-bisphosphatase is Essential in Cooperative Binding of AMP To be Published
4HBE	Crystal Structure of Rubella virus capsid protein (residues 127-277) 分子名称: Capsid protein 著者 Mangala Prasad, V, Fokine, A, Rossmann, M.G. 登録日 2012-09-27 公開日 2013-12-11 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Rubella virus capsid protein structure and its role in virus assembly and infection. Proc.Natl.Acad.Sci.USA, 110, 2013
3DGN	A non-biological ATP binding protein crystallized in the presence of 100 mM ADP 分子名称: ADENOSINE-5'-DIPHOSPHATE, ATP Binding Protein-DX, DI(HYDROXYETHYL)ETHER, ... 著者 Simmons, C.R, Allen, J.P, Chaput, J.C. 登録日 2008-06-13 公開日 2009-06-30 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 A synthetic protein selected for ligand binding affinity mediates ATP hydrolysis. Acs Chem.Biol., 4, 2009
3DID	Crystal structure of the F87M/L110M mutant of human transthyretin at pH 4.6 soaked 分子名称: ACETATE ION, GLYCEROL, Transthyretin, ... 著者 Palmieri, L.C, Freire, J.B.B, Foguel, D, Lima, L.M.T.R. 登録日 2008-06-20 公開日 2008-07-22 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Novel Zn2+-binding sites in human transthyretin: implications for amyloidogenesis and retinol-binding protein recognition. J.Biol.Chem., 285, 2010
4H9V	Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C with Zn2+ 分子名称: FE (III) ION, HYDROXIDE ION, Phosphotriesterase, ... 著者 Xue, B, Chow, J.Y, Yew, W.S, Robinson, R.C. 登録日 2012-09-25 公開日 2012-11-07 最終更新日 2013-05-22 実験手法 X-RAY DIFFRACTION (1.971 Å) 主引用文献 Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase. Biochemistry, 52, 2013
4GWA	Crystal Structure of a GH7 Family Cellobiohydrolase from Limnoria quadripunctata 分子名称: GH7 family protein, MAGNESIUM ION 著者 McGeehan, J.E, Martin, R.N.A, Streeter, S.D, Cragg, S.M, Guille, M.J, Schnorr, K.M, Kern, M, Bruce, N.C, McQueen-Mason, S.J. 登録日 2012-09-01 公開日 2013-06-12 最終更新日 2019-12-25 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Structural characterization of a unique marine animal family 7 cellobiohydrolase suggests a mechanism of cellulase salt tolerance Proc.Natl.Acad.Sci.USA, 110, 2013
4HBY	Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand 分子名称: 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 著者 Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2012-09-28 公開日 2012-10-31 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
4GWW	Crystal Structure of product complexes of Porcine Liver Fructose-1,6-bisphosphatase with blocked subunit pair rotation 分子名称: 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase 1, MAGNESIUM ION, ... 著者 Gao, Y, Honzatko, R.B. 登録日 2012-09-03 公開日 2013-09-11 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 Functional Importance of Subunit Pair Rotation in Regulation of Tetrameric Mammalian Fructose-1,6-bisphosphatase To be Published
4GX6	AMP Complexes of Porcine Liver Fructose-1,6-bisphosphatase with Mutation E192Q 分子名称: 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... 著者 Gao, Y, Honzatko, R.B. 登録日 2012-09-03 公開日 2013-09-04 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Dimer-dimer Interface in Porcine Liver Fructose-1,6-bisphosphatase is Essential in Cooperative Binding of AMP To be Published

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