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Structure of PYCR1 complexed with 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
Descriptor:	2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ...
Authors:	Tanner, J.J, Meeks, K.R.
Deposit date:	2023-07-02
Release date:	2024-03-06
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024

8TD1

Structure of PYCR1 complexed with 3-(6-Oxa-9-azaspiro(4.5)decane-9-carbonyl)benzoic acid
Descriptor:	3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ...
Authors:	Tanner, J.J, Meeks, K.R.
Deposit date:	2023-07-02
Release date:	2024-03-06
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.88 Å)
Cite:	Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024

8TCY

Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
Descriptor:	7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid, DI(HYDROXYETHYL)ETHER, Pyrroline-5-carboxylate reductase 1, ...
Authors:	Tanner, J.J, Meeks, K.R.
Deposit date:	2023-07-02
Release date:	2024-03-06
Last modified:	2024-03-20
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography. J.Chem.Inf.Model., 64, 2024

8DIC

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.09 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DIB

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	3C-like proteinase nsp5, 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.17 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DIG

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.45 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DIH

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.12 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DIF

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.98 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DII

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide, 3C-like proteinase nsp5
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.59 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DIE

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-06-28
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8DID

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Descriptor:	3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Authors:	Singh, I, Shoichet, B.K.
Deposit date:	2022-06-29
Release date:	2023-07-05
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.95 Å)
Cite:	Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023

8F93

WDR5 covalently modified at Y228 by (R)-2-SF
Descriptor:	3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride, CHLORIDE ION, GLYCEROL, ...
Authors:	Taunton, J, Craven, G.B, Chen, Y.
Deposit date:	2022-11-23
Release date:	2023-05-31
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.3 Å)
Cite:	Direct mapping of ligandable tyrosines and lysines in cells with chiral sulfonyl fluoride probes. Nat.Chem., 15, 2023

5SQ0

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

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

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

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

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

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

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

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

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

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

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

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

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

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