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5SPL
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BU of 5spl by Molmil
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
5SOI
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BU of 5soi by Molmil
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
5SPJ
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BU of 5spj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964
分子名称: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-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
5SPA
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BU of 5spa by Molmil
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
5SPN
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BU of 5spn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284
分子名称: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, 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
5SPM
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BU of 5spm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346
分子名称: 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one, 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
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BU of 5spb by Molmil
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
5SPO
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BU of 5spo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer
分子名称: 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one, 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
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BU of 5sol by Molmil
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
5SPP
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BU of 5spp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324
分子名称: 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic 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
5SPR
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BU of 5spr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer
分子名称: Non-structural protein 3, [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
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
5SPU
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BU of 5spu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer
分子名称: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
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
5SPT
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BU of 5spt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207
分子名称: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate, DIMETHYL SULFOXIDE, 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
5SPS
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BU of 5sps by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer
分子名称: (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
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
5SPV
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BU of 5spv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401
分子名称: 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic 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
5SPQ
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BU of 5spq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer
分子名称: (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
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
5SPW
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BU of 5spw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer
分子名称: (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-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
7AAJ
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BU of 7aaj by Molmil
Human porphobilinogen deaminase in complex with cofactor
分子名称: 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, GLYCEROL, Porphobilinogen deaminase
著者Kallio, J.P, Bustad, H.J, Martinez, A.
登録日2020-09-04
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Characterization of porphobilinogen deaminase mutants reveals that arginine-173 is crucial for polypyrrole elongation mechanism.
Iscience, 24, 2021
7AAK
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BU of 7aak by Molmil
Human porphobilinogen deaminase R173W mutant crystallized in the ES2 intermediate state
分子名称: 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, Porphobilinogen deaminase
著者Kallio, J.P, Bustad, H.J, Martinez, A.
登録日2020-09-04
公開日2021-02-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Characterization of porphobilinogen deaminase mutants reveals that arginine-173 is crucial for polypyrrole elongation mechanism.
Iscience, 24, 2021
8ATJ
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BU of 8atj by Molmil
Crystal Structure of Shank2-SAM domain
分子名称: CHLORIDE ION, FORMIC ACID, Isoform 4 of SH3 and multiple ankyrin repeat domains protein 2, ...
著者Bento, I, Gracia Alai, M, Kreienkamp, J.-H.
登録日2022-08-23
公開日2022-11-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.117 Å)
主引用文献Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 2022
8B10
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BU of 8b10 by Molmil
Crystal Structure of Shank2-SAM mutant domain - L1800W
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Bento, I, Gracia Alai, M, Kreienkamp, J.-H.
登録日2022-09-08
公開日2022-11-30
最終更新日2024-09-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans.
Mol Psychiatry, 29, 2024
6V8T
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BU of 6v8t by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with LSZ102
分子名称: Estrogen receptor, LSZ102
著者Fanning, S.W, Greene, G.L.
登録日2019-12-12
公開日2019-12-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Elife, 11, 2022
7URX
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BU of 7urx by Molmil
SJ25C1 Fab in complex with soluble CD19
分子名称: B-lymphocyte antigen CD19, SJ25C1 Fab heavy chain, SJ25C1 Fab light chain
著者Meyerson, J, He, C.
登録日2022-04-22
公開日2023-02-15
最終更新日2023-03-15
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献CD19 CAR antigen engagement mechanisms and affinity tuning.
Sci Immunol, 8, 2023
7URV
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BU of 7urv by Molmil
FMC63 scFv in complex with soluble CD19
分子名称: B-lymphocyte antigen CD19, FMC63 single-chain variable fragment
著者Meyerson, J, He, C.
登録日2022-04-22
公開日2023-02-15
最終更新日2023-03-15
実験手法ELECTRON MICROSCOPY (3.05 Å)
主引用文献CD19 CAR antigen engagement mechanisms and affinity tuning.
Sci Immunol, 8, 2023
7UJC
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BU of 7ujc by Molmil
Raloxifene in Complex with Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutation
分子名称: Estrogen receptor, RALOXIFENE
著者Hosfield, D.J, Greene, G.L, Fanning, S.W.
登録日2022-03-30
公開日2022-06-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Elife, 11, 2022

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件を2024-09-11に公開中

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