Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 2224 results
7FRA
DownloadVisualize
BU of 7fra by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1343520564
Descriptor: 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR2
DownloadVisualize
BU of 7fr2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551425673 - (S) isomer
Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR7
DownloadVisualize
BU of 7fr7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z431872694
Descriptor: 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR0
DownloadVisualize
BU of 7fr0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890182452
Descriptor: 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR1
DownloadVisualize
BU of 7fr1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1423250928
Descriptor: 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR8
DownloadVisualize
BU of 7fr8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2890408258 - (R) isomer
Descriptor: (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRB
DownloadVisualize
BU of 7frb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5551426009 - (S) isomer
Descriptor: 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR4
DownloadVisualize
BU of 7fr4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A26A - (S) isomer
Descriptor: 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR3
DownloadVisualize
BU of 7fr3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A01A - (S) isomer
Descriptor: 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRC
DownloadVisualize
BU of 7frc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A05 - (R) isomer
Descriptor: 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FRD
DownloadVisualize
BU of 7frd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with PTERA_A25A - (S) isomer
Descriptor: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7FR9
DownloadVisualize
BU of 7fr9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370
Descriptor: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-20
Release date:2022-11-09
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
5TYN
DownloadVisualize
BU of 5tyn by Molmil
alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.531 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TZ5
DownloadVisualize
BU of 5tz5 by Molmil
Crystal Structure of CurK Dehydratase H996F Inactive Mutant
Descriptor: CurK
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2016-11-21
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.428 Å)
Cite:Vinylogous Dehydration by a Polyketide Dehydratase Domain in Curacin Biosynthesis.
J. Am. Chem. Soc., 138, 2016
5TZ7
DownloadVisualize
BU of 5tz7 by Molmil
Crystal Structure of CurK Dehydratase D1169N Inactive Mutant
Descriptor: CITRATE ANION, CurK
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2016-11-21
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.648 Å)
Cite:Vinylogous Dehydration by a Polyketide Dehydratase Domain in Curacin Biosynthesis.
J. Am. Chem. Soc., 138, 2016
5TYK
DownloadVisualize
BU of 5tyk by Molmil
alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acid
Descriptor: Carboxylic ester hydrolase, {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TZ6
DownloadVisualize
BU of 5tz6 by Molmil
Crystal Structure of CurJ Dehydratase H978F Inactive Mutant In Complex with Compound 21
Descriptor: (2E,5R)-5-hydroxy-2-methylhept-2-enoic acid, CurJ
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2016-11-21
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Vinylogous Dehydration by a Polyketide Dehydratase Domain in Curacin Biosynthesis.
J. Am. Chem. Soc., 138, 2016
5SSD
DownloadVisualize
BU of 5ssd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer
Descriptor: (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRX
DownloadVisualize
BU of 5srx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer
Descriptor: 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSE
DownloadVisualize
BU of 5sse by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe
Descriptor: 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite: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
DownloadVisualize
BU of 5srz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers
Descriptor: (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
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite: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
DownloadVisualize
BU of 5ssf by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN
Descriptor: 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite: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
DownloadVisualize
BU of 5ss0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v
Descriptor: 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite: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
DownloadVisualize
BU of 5ssg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer
Descriptor: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite: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
DownloadVisualize
BU of 5ss2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L
Descriptor: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023

224004

數據於2024-08-21公開中

PDB statisticsPDBj update infoContact PDBjnumon