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5SRS
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BU of 5srs by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers
Descriptor: 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one, 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-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
5SRV
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BU of 5srv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562533 - (R,R) isomer
Descriptor: (3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)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
5SRU
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BU of 5sru by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562523 - (S) isomer
Descriptor: (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-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
5SRT
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BU of 5srt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer
Descriptor: 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-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
5SSA
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BU of 5ssa by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer
Descriptor: Non-structural protein 3, [(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]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 (1.15 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
5SSQ
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BU of 5ssq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291
Descriptor: 3-{[(1H-benzimidazole-5-carbonyl)amino]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 (1.15 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
1I2R
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BU of 1i2r by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI TRANSALDOLASE B MUTANT S176A
Descriptor: TRANSALDOLASE B
Authors:Thorell, S, Jia, J, Schneider, G.
Deposit date:2001-02-12
Release date:2001-05-09
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of catalytically important residues in the active site of Escherichia coli transaldolase.
Eur.J.Biochem., 268, 2001
1I2P
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BU of 1i2p by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI TRANSALDOLASE B MUTANT D17A
Descriptor: TRANSALDOLASE B
Authors:Thorell, S, Jia, J, Schneider, G.
Deposit date:2001-02-12
Release date:2001-05-09
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of catalytically important residues in the active site of Escherichia coli transaldolase.
Eur.J.Biochem., 268, 2001
1I2Q
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BU of 1i2q by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI TRANSALDOLASE B MUTANT T156A
Descriptor: TRANSALDOLASE B
Authors:Thorell, S, Jia, J, Schneider, G.
Deposit date:2001-02-12
Release date:2001-05-09
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of catalytically important residues in the active site of Escherichia coli transaldolase.
Eur.J.Biochem., 268, 2001
1I2O
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BU of 1i2o by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI TRANSALDOLASE B MUTANT E96A
Descriptor: TRANSALDOLASE B
Authors:Thorell, S, Jia, J, Schneider, G.
Deposit date:2001-02-12
Release date:2001-05-09
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of catalytically important residues in the active site of Escherichia coli transaldolase.
Eur.J.Biochem., 268, 2001
1I2N
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BU of 1i2n by Molmil
CRYSTAL STRUCTURE OF ESCHERICHIA COLI TRANSALDOLASE B MUTANT N35A
Descriptor: TRANSALDOLASE B
Authors:Thorell, S, Jia, J, Schneider, G.
Deposit date:2001-02-12
Release date:2001-05-09
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of catalytically important residues in the active site of Escherichia coli transaldolase.
Eur.J.Biochem., 268, 2001
5RHD
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BU of 5rhd by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193)
Descriptor: 1-[4-(methylsulfonyl)phenyl]piperazine, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
1HF6
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BU of 1hf6 by Molmil
ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE ORTHORHOMBIC CRYSTAL FORM IN COMPLEX WITH CELLOTRIOSE
Descriptor: ACETIC ACID, ENDOGLUCANASE B, GLYCEROL, ...
Authors:Varrot, A, Withers, S, Vasella, A, Schulein, M, Davies, G.J.
Deposit date:2000-11-29
Release date:2001-11-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Direct Experimental Observation of the Hydrogen-Bonding Network of a Glycosidase Along its Reaction Coordinate Revealed by Atomic Resolution Analyses of Endoglucanase Cel5A
Acta Crystallogr.,Sect.D, 59, 2003

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