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7SKZ
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BU of 7skz by Molmil
Crystal Structure of VN01H1 Fab in complex with SARS-CoV-2 S fusion peptide
Descriptor: Heavy chain of VN01H1 Fab, Light chain of VN01H1 Fab, PRO-SER-LYS-ARG-SER-PHE-ILE-GLU-ASP-LEU-LEU-PHE-ASN
Authors:Tortorici, M.A, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-10-22
Release date:2022-07-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:ACE2-binding exposes the SARS-CoV-2 fusion peptide to broadly neutralizing coronavirus antibodies.
Science, 377, 2022
7U0A
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BU of 7u0a by Molmil
Crystal Structure of C77G12 Fab in complex with SARS-CoV-2 S fusion peptide
Descriptor: CHLORIDE ION, Heavy chain Fab C77G12, Light chain Fab C77G12, ...
Authors:Tortorici, M.A, Veesler, D.
Deposit date:2022-02-17
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:ACE2-binding exposes the SARS-CoV-2 fusion peptide to broadly neutralizing coronavirus antibodies.
Science, 377, 2022
7U09
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BU of 7u09 by Molmil
Crystal Structure of C13B8 Fab in complex with SARS-CoV-2 S fusion peptide
Descriptor: Heavy chain Fab C13B8, Light chain Fab C13B8, SARS-CoV-2 S fusion peptide
Authors:Tortorici, M.A, Veesler, D.
Deposit date:2022-02-17
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:ACE2-binding exposes the SARS-CoV-2 fusion peptide to broadly neutralizing coronavirus antibodies.
Science, 377, 2022
7U0E
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BU of 7u0e by Molmil
Crystal Structure of C13C9 Fab in complex with SARS-CoV-2 S fusion peptide
Descriptor: Heavy chain Fab C13C9, Light chain Fab C13C9, SARS-CoV-2 S fusion peptide
Authors:Tortorici, M.A, Veesler, D.
Deposit date:2022-02-18
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:ACE2-binding exposes the SARS-CoV-2 fusion peptide to broadly neutralizing coronavirus antibodies.
Science, 377, 2022
5V3B
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BU of 5v3b by Molmil
Human A20 OTU domain (WT) with acetamidylated C103
Descriptor: Tumor necrosis factor alpha-induced protein 3
Authors:Langley, D.B, Christ, D, Grey, S.
Deposit date:2017-03-07
Release date:2018-03-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Denisovan, modern human and mouse TNFAIP3 alleles tune A20 phosphorylation and immunity.
Nat.Immunol., 20, 2019
8PQ2
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BU of 8pq2 by Molmil
XBB 1.0 RBD bound to P4J15 (Local)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, P4J15 Fragment Antigen-Binding Heavy Chain, P4J15 Fragment Antigen-Binding Light Chain, ...
Authors:Duhoo, Y, Lau, K.
Deposit date:2023-07-10
Release date:2023-11-01
Last modified:2023-12-06
Method:ELECTRON MICROSCOPY (3.85 Å)
Cite:Broadly potent anti-SARS-CoV-2 antibody shares 93% of epitope with ACE2 and provides full protection in monkeys.
J Infect, 87, 2023
8PSD
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BU of 8psd by Molmil
SARS-CoV-2 XBB 1.0 closed conformation.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
Authors:Duhoo, Y, Lau, K.
Deposit date:2023-07-13
Release date:2023-11-01
Last modified:2023-12-06
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Broadly potent anti-SARS-CoV-2 antibody shares 93% of epitope with ACE2 and provides full protection in monkeys.
J Infect, 87, 2023
6MBH
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BU of 6mbh by Molmil
GphF DH1 P1711L, L1744P variant: An isomerase-inactive variant of GphF DH1
Descriptor: GphF Dehydratase 1
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2018-08-29
Release date:2018-09-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Molecular Basis for Olefin Rearrangement in the Gephyronic Acid Polyketide Synthase.
ACS Chem. Biol., 13, 2018
6MBG
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BU of 6mbg by Molmil
GphF Dehydratase P1711L variant for improved crystallization
Descriptor: 1,4-BUTANEDIOL, GphF, MAGNESIUM ION
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2018-08-29
Release date:2018-09-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.852 Å)
Cite:Molecular Basis for Olefin Rearrangement in the Gephyronic Acid Polyketide Synthase.
ACS Chem. Biol., 13, 2018
6MBF
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BU of 6mbf by Molmil
GphF Dehydratase 1
Descriptor: GphF Dehydratase 1, MAGNESIUM ION
Authors:Dodge, G.J, Smith, J.L.
Deposit date:2018-08-29
Release date:2018-09-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.543 Å)
Cite:Molecular Basis for Olefin Rearrangement in the Gephyronic Acid Polyketide Synthase.
ACS Chem. Biol., 13, 2018
5V3P
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BU of 5v3p by Molmil
Human A20 OTU domain (I325N) with acetamidylated C103
Descriptor: Tumor necrosis factor alpha-induced protein 3
Authors:Langley, D.B, Christ, D, Grey, S.
Deposit date:2017-03-07
Release date:2018-03-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Denisovan, modern human and mouse TNFAIP3 alleles tune A20 phosphorylation and immunity.
Nat.Immunol., 20, 2019
5SQ0
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BU of 5sq0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300007260658 - (S,S) isomer
Descriptor: (2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-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
5SPZ
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BU of 5spz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250001448407 - (S) isomer
Descriptor: (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-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 (1.05 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
5SPX
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BU of 5spx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539
Descriptor: (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-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
5SQ1
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BU of 5sq1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001601221314 - (S) isomer
Descriptor: 1-(2-aminopyrimidine-5-sulfonyl)-4,4-difluoro-L-proline, 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
5SQ2
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BU of 5sq2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer
Descriptor: 7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole, 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
5SQ3
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BU of 5sq3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer
Descriptor: Non-structural protein 3, [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
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
5SPY
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BU of 5spy by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL300019621104
Descriptor: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one, 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
5SQ4
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BU of 5sq4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer
Descriptor: 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole, 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
5SQ8
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BU of 5sq8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766
Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-2-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
5SQB
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BU of 5sqb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-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
5SQC
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BU of 5sqc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers
Descriptor: (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
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
5SQ6
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BU of 5sq6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406
Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1H-indole-2-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
5SQ5
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BU of 5sq5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers
Descriptor: (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
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
5SQA
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BU of 5sqa by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers
Descriptor: (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
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

223790

數據於2024-08-14公開中

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