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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer
Descriptor:	(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-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:	2022-07-13
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

5SPH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer
Descriptor:	(1R,2S)-1-[4-(methylcarbamamido)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:	2022-07-13
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

5SPK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer
Descriptor:	3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
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

5SPL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer
Descriptor:	Non-structural protein 3, [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
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

5SPJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964
Descriptor:	5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
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

5SPN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284
Descriptor:	1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
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

4M8T

RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide
Descriptor:	(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide, Ribosomal protein S6 kinase alpha-3, SODIUM ION
Authors:	Miller, R.M, Taunton, J.
Deposit date:	2013-08-13
Release date:	2014-10-22
Last modified:	2014-11-26
Method:	X-RAY DIFFRACTION (3 Å)
Cite:	Covalent docking of large libraries for the discovery of chemical probes. Nat.Chem.Biol., 10, 2014

4LEN

CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid
Descriptor:	(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid, Beta-lactamase
Authors:	Tondi, D.
Deposit date:	2013-06-26
Release date:	2014-06-18
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	Targeting Class A and C Serine beta-Lactamases with a Broad-Spectrum Boronic Acid Derivative. J.Med.Chem., 57, 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

4NVK

Predicting protein conformational response in prospective ligand discovery.
Descriptor:	Cytochrome c peroxidase, N~2~,N~2~-diethylquinazoline-2,4-diamine, 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 (1.56 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

4NVE

Predicting protein conformational response in prospective ligand discovery
Descriptor:	BENZIMIDAZOLE, 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 (1.54 Å)
Cite:	Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014

4NVO

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

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

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

4M51

Crystal structure of amidohydrolase nis_0429 (ser145ala mutant) from nitratiruptor sp. sb155-2
Descriptor:	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amidohydrolase family protein, BENZOIC ACID, ...
Authors:	Patskovsky, Y, Toro, R, Gobble, A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI)
Deposit date:	2013-08-07
Release date:	2013-09-04
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.08 Å)
Cite:	Deamination of 6-aminodeoxyfutalosine in menaquinone biosynthesis by distantly related enzymes. Biochemistry, 52, 2013

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

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

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