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2RBZ
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BU of 2rbz by Molmil
Cytochrome C Peroxidase W191G in complex 3-methoxypyridine
Descriptor: 3-methoxypyridine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
4NVB
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BU of 4nvb by Molmil
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
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BU of 4nvm by Molmil
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
4PAE
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BU of 4pae by Molmil
Crystal structure of catalase-peroxidase (KatG) W78F mutant from Synechococcus elongatus PCC7942
Descriptor: Catalase-peroxidase, HEME B/C, SODIUM ION, ...
Authors:Kamachi, S, Wada, K, Tada, T.
Deposit date:2014-04-08
Release date:2015-01-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.206 Å)
Cite:Crystal structure of the catalase-peroxidase KatG W78F mutant from Synechococcus elongatus PCC7942 in complex with the antitubercular pro-drug isoniazid.
Febs Lett., 589, 2015
2VCF
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BU of 2vcf by Molmil
Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE FROM SOYBEAN CYTOSOL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-09-21
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2V23
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BU of 2v23 by Molmil
Structure of cytochrome c peroxidase mutant N184R Y36A
Descriptor: CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-05-31
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2VCS
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BU of 2vcs by Molmil
Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase mutant H42A
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-09-26
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2RC1
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BU of 2rc1 by Molmil
Cytochrome C Peroxidase W191G in complex with 2,4,5-trimethyl-3-oxazoline
Descriptor: (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine, Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBU
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BU of 2rbu by Molmil
Cytochrome C Peroxidase in complex with cyclopentane-carboximidamide
Descriptor: Cytochrome C Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, cyclopentanecarboximidamide
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2V2E
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BU of 2v2e by Molmil
Structure of isoniazid (INH) bound to cytochrome c peroxidase mutant N184R Y36A
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-06-05
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2VCN
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BU of 2vcn by Molmil
Structure of isoniazid (INH) bound to cytosolic soybean ascorbate peroxidase mutant W41A
Descriptor: 4-(DIAZENYLCARBONYL)PYRIDINE, ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Metcalfe, C.L, Macdonald, I.K, Brown, K.A, Raven, E.L, Moody, P.C.E.
Deposit date:2007-09-25
Release date:2007-12-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
J.Biol.Chem., 283, 2008
2RBT
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BU of 2rbt by Molmil
n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-04-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RBW
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BU of 2rbw by Molmil
Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine
Descriptor: 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2RC0
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BU of 2rc0 by Molmil
Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine
Descriptor: (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
2VO2
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BU of 2vo2 by Molmil
Crystal structure of soybean ascorbate peroxidase mutant W41A subjected to low dose X-rays
Descriptor: ASCORBATE PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE, SODIUM ION, ...
Authors:Metcalfe, C.L, Badyal, S.K, Raven, E.L, Moody, P.C.E.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Iron Oxidation State Modulates Active Site Structure in a Heme Peroxidase.
Biochemistry, 47, 2008
1KRJ
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BU of 1krj by Molmil
Engineering Calcium-binding site into Cytochrome c Peroxidase (CcP)
Descriptor: Cytochrome c Peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE
Authors:Bonagura, C.A, Bhaskar, B, Sundaramoorthy, M, Poulos, T.L.
Deposit date:2002-01-09
Release date:2002-01-23
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Conversion of an engineered potassium-binding site into a calcium-selective site in cytochrome c peroxidase.
J.Biol.Chem., 274, 1999
1MK8
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BU of 1mk8 by Molmil
Crystal Structure of a Mutant Cytochrome c Peroxidase showing a Novel Trp-Tyr Covalent Cross-link
Descriptor: Cytochrome c Peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Bhaskar, B, Immoos, C.E, Shimizu, H, Farmer, P.J, Poulos, T.L.
Deposit date:2002-08-28
Release date:2003-04-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A Novel Heme and Peroxide-Dependent Tryptophan-Tyrosine Cross-Link in a Mutant of Cytochrome c Peroxidase
J.Mol.Biol., 328, 2003
1MKQ
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BU of 1mkq by Molmil
Crystal Structure of the Mutant Variant of Cytochrome c Peroxidase in the 'Open' Uncross-linked form
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome c Peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Bhaskar, B, Immoos, C.E, Shimizu, H, Farmer, P.J, Poulos, T.L.
Deposit date:2002-08-29
Release date:2003-04-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:A Novel Heme and Peroxide-Dependent Tryptophan-Tyrosine Cross-Link in a Mutant of Cytochrome c Peroxidase
J.Mol.Biol., 328, 2003
4JMT
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BU of 4jmt by Molmil
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
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BU of 4jpu by Molmil
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
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BU of 4jqm by Molmil
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
4JQN
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BU of 4jqn by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, P-HYDROXYBENZALDEHYDE, ...
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
4JMB
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BU of 4jmb by Molmil
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
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BU of 4jmz by Molmil
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
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BU of 4jpl by Molmil
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

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