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Predicting protein conformational response in prospective ligand discovery
Descriptor:	3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.71 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVG

Predicting protein conformational response in prospective ligand discovery
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.742 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVJ

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.813 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVF

Predicting protein conformational response in prospective ligand discovery
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.49 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVD

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, quinazolin-4-amine
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.3 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVI

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	3-bromoquinolin-4-amine, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.51 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVC

Predicting protein conformational response in prospective ligand discovery
Descriptor:	BENZAMIDINE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVA

Predicting protein conformational response in prospective ligand discovery
Descriptor:	Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.57 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVL

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	1-(1H-benzimidazol-1-yl)propan-2-one, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.432 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVH

Predicting protein conformational response in prospective ligand discovery
Descriptor:	3-nitroquinolin-4-amine, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.24 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVN

Predicting protein conformational response in prospective ligand discovery
Descriptor:	2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.47 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVB

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-18
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.17 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVM

Predicting protein conformational response in prospective ligand discovery
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(1H-benzimidazol-1-yl)propanamide, Cytochrome c peroxidase, ...
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2013-12-05
Release date:	2013-12-25
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.51 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4OQ7

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Fischer, M, Fraser, J.S.
Deposit date:	2014-02-07
Release date:	2014-02-26
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.89 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

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

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Displayed results:	25
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