Author results

4JMW
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH PHENOL
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, PHENOL
Authors:Fischer, M., Fish, I.
Deposit date:2013-03-14
Release date:2013-05-01
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4JM5
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 2-AMINO-5-METHYLTHIAZOLE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 2-AMINO-5-METHYLTHIAZOLE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I., Shoichet, B.K.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4JM8
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 2,6-DIAMINOPYRIDINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, PYRIDINE-2,6-DIAMINE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4JMB
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 5,6,7,8-TETRAHYDROTHIENO[2,3-B]QUINOLIN-4-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine, ...
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-13
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4KZ5
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 5 (N-{[3-(2-CHLOROPHENYL)-5-METHYL-1,2-OXAZOL-4-YL]CARBONYL}GLYCINE)
Descriptor:Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4JQK
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 2-(2-AMINOPYRIDIN-1-IUM-1-YL)ETHANOL
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 2-(2-aminopyridin-1-ium-1-yl)ethanol, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-20
Release date:2013-07-31
Last modified:2013-11-20
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
4JQN
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 4-HYDROXYBENZALDEHYDE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, P-HYDROXYBENZALDEHYDE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-20
Release date:2013-07-31
Last modified:2013-11-20
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
4KZB
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 50 (N-(METHYLSULFONYL)-N-PHENYL-ALANINE)
Descriptor:Beta-lactamase, N-(methylsulfonyl)-N-phenyl-L-alanine, N-(methylsulfonyl)-N-phenyl-D-alanine
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4JM9
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 3-AMINO-1-METHYLPYRIDINIUM
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2013-11-20
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
4JPL
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 4-AZAINDOLE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1H-pyrrolo[3,2-b]pyridine, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-19
Release date:2013-07-31
Last modified:2013-11-20
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
4JPT
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH QUINAZOLINE-2,4-DIAMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, quinazoline-2,4-diamine, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-19
Release date:2013-07-31
Last modified:2013-11-20
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
4JPU
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH BENZAMIDINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, BENZAMIDINE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-19
Release date:2013-07-31
Last modified:2013-11-20
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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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 4-AMINOQUINAZOLINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, PHOSPHATE ION, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-20
Release date:2013-07-31
Last modified:2013-11-20
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
4KZ4
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 60 (2-[(PROPYLSULFONYL)AMINO]BENZOIC ACID)
Descriptor:Beta-lactamase, PHOSPHATE ION, 2-[(propylsulfonyl)amino]benzoic acid
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ7
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 16 ((1R,4S)-4,7,7-TRIMETHYL-3-OXO-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4JM6
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 2,4-DIAMINOPYRIMIDINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4JMA
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 3-FLUOROCATECHOL
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 3-FLUOROBENZENE-1,2-DIOL
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4JMT
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 1H-PYRROLO[3,2-B]PYRIDIN-6-YLMETHANOL
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JQJ
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH 4-AMINOQUINOLINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, quinolin-4-amine, ...
Authors:Boyce, S.E., Fischer, M., Fish, I.
Deposit date:2013-03-20
Release date:2013-07-31
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
4KZA
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 48 (3-(CYCLOPROPYLSULFAMOYL)THIOPHENE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ3
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 44 (5-CHLORO-3-SULFAMOYLTHIOPHENE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, 5-chloro-3-sulfamoylthiophene-2-carboxylic acid, PHOSPHATE ION
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ6
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 13 ((2R,6R)-6-METHYL-1-(3-SULFANYLPROPANOYL)PIPERIDINE-2-CARBOXYLIC ACID)
Descriptor:Beta-lactamase, PHOSPHATE ION, (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ9
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH FRAGMENT 41 ((4R,4AS,8AS)-4-PHENYLDECAHYDROQUINOLIN-4-OL)
Descriptor:Beta-lactamase, PHOSPHATE ION, (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
Authors:Eidam, O., Barelier, S., Fish, I., Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2014-07-30
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4JMS
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH IMIDAZO[1,2-A]PYRIDIN-5-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, imidazo[1,2-a]pyridin-5-amine
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
4JMV
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CRYSTAL STRUCTURE OF CYTOCHROME C PEROXIDASE W191G-GATELESS IN COMPLEX WITH IMIDAZO[1,2-A]PYRIDIN-6-AMINE
Descriptor:Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE, imidazo[1,2-a]pyridin-6-amine
Authors:Barelier, S., Fischer, M.
Deposit date:2013-03-14
Release date:2013-05-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
To be published
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