Search by PDB author

AMPC BETA-LACTAMASE FROM ESCHERICHIA COLI
Descriptor:	AMPC BETA-LACTAMASE
Authors:	Usher, K.C, Wery, J.-P, Blaszczak, L.C, Remington, S.J.
Deposit date:	1998-06-03
Release date:	1998-08-12
Last modified:	2024-05-22
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design. Biochemistry, 37, 1998

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

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

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

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

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

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

4JMT

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Descriptor:	1H-pyrrolo[3,2-b]pyridin-6-ylmethanol, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Barelier, S, Fischer, M.
Deposit date:	2013-03-14
Release date:	2013-05-01
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Docking to a water-filled model binding site in Cytochrome c Peroxidase To be published

4JPU

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Benzamidine
Descriptor:	BENZAMIDINE, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Boyce, S.E, Fischer, M, Fish, I.
Deposit date:	2013-03-19
Release date:	2013-07-31
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.41 Å)
Cite:	Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013

4JQM

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinazoline
Descriptor:	Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Boyce, S.E, Fischer, M, Fish, I.
Deposit date:	2013-03-20
Release date:	2013-07-31
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.41 Å)
Cite:	Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013

4JMB

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
Descriptor:	2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine, Cytochrome c peroxidase, ...
Authors:	Barelier, S, Fischer, M.
Deposit date:	2013-03-13
Release date:	2013-05-01
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.3 Å)
Cite:	Docking to a water-filled model binding site in Cytochrome c Peroxidase To be published

4JMZ

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with N-methyl-1H-benzimidazol-2-amine
Descriptor:	Cytochrome c peroxidase, N-methyl-1H-benzimidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE
Authors:	Barelier, S, Fischer, M.
Deposit date:	2013-03-14
Release date:	2013-05-01
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.82 Å)
Cite:	Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities. Plos One, 8, 2013

4JPL

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Azaindole
Descriptor:	1H-pyrrolo[3,2-b]pyridine, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Boyce, S.E, Fischer, M, Fish, I.
Deposit date:	2013-03-19
Release date:	2013-07-31
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.41 Å)
Cite:	Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013

4JQK

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-(2-aminopyridin-1-ium-1-yl)ethanol
Descriptor:	2-(2-aminopyridin-1-ium-1-yl)ethanol, Cytochrome c peroxidase, PHOSPHATE ION, ...
Authors:	Boyce, S.E, Fischer, M, Fish, I.
Deposit date:	2013-03-20
Release date:	2013-07-31
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.36 Å)
Cite:	Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013

4JPT

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with quinazoline-2,4-diamine
Descriptor:	Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:	Boyce, S.E, Fischer, M, Fish, I.
Deposit date:	2013-03-19
Release date:	2013-07-31
Last modified:	2024-02-28
Method:	X-RAY DIFFRACTION (1.41 Å)
Cite:	Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013

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