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7JOZ
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BU of 7joz by Molmil
Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist
Descriptor: 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione, Endolysin,D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Sun, B, Feng, D, Chu, M.L, Fish, I, Kelm, S, Lebon, F, Lovera, S, Valade, A, Wood, M, Ceska, T, Kobilka, T.S, Sands, Z, Kobilka, B.K.
Deposit date:2020-08-07
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Crystal structure of dopamine D1 receptor in complex with G protein and a non-catechol agonist.
Nat Commun, 12, 2021
5ZHP
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BU of 5zhp by Molmil
M3 muscarinic acetylcholine receptor in complex with a selective antagonist
Descriptor: (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium, CITRIC ACID, HEXAETHYLENE GLYCOL, ...
Authors:Liu, H, Hofmann, J, Fish, I, Schaake, B, Eitel, K, Bartuschat, A, Kaindl, J, Rampp, H, Banerjee, A, Hubner, H, Clark, M.J, Vincent, S.G, Fisher, J, Heinrich, M, Hirata, K, Liu, X, Sunahara, R.K, Shoichet, B.K, Kobilka, B.K, Gmeiner, P.
Deposit date:2018-03-13
Release date:2018-11-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
4JM8
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BU of 4jm8 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,6-diaminopyridine
Descriptor: Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Boyce, S.E, Fischer, M, Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2024-02-28
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
4JMA
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BU of 4jma by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol
Descriptor: 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Boyce, S.E, Fischer, M, Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2024-02-28
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
4JM5
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BU of 4jm5 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ...
Authors:Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2024-02-28
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
4JM9
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BU of 4jm9 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-amino-1-methylpyridinium
Descriptor: 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, Cytochrome c peroxidase, IODIDE ION, ...
Authors:Boyce, S.E, Fischer, M, Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
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
4JMW
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BU of 4jmw by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Phenol
Descriptor: Cytochrome c peroxidase, PHENOL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fischer, M, Fish, I.
Deposit date:2013-03-14
Release date:2013-05-01
Last modified:2024-02-28
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
4JM6
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BU of 4jm6 by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,4-diaminopyrimidine
Descriptor: Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Boyce, S.E, Fischer, M, Fish, I.
Deposit date:2013-03-13
Release date:2013-05-01
Last modified:2024-02-28
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
4KZ7
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BU of 4kz7 by Molmil
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: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ6
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BU of 4kz6 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid)
Descriptor: (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZA
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BU of 4kza by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid)
Descriptor: 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ9
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BU of 4kz9 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol)
Descriptor: (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ5
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BU of 4kz5 by Molmil
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:2023-09-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ3
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BU of 4kz3 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 44 (5-chloro-3-sulfamoylthiophene-2-carboxylic acid)
Descriptor: 5-chloro-3-sulfamoylthiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZB
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BU of 4kzb by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine)
Descriptor: Beta-lactamase, N-(methylsulfonyl)-N-phenyl-D-alanine, N-(methylsulfonyl)-N-phenyl-L-alanine
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ8
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BU of 4kz8 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione)
Descriptor: 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.282 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ4
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BU of 4kz4 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid)
Descriptor: 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
Deposit date:2013-05-29
Release date:2014-05-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4JQJ
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BU of 4jqj by Molmil
Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinoline
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 (1.6 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
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
4JPT
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BU of 4jpt by Molmil
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
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
4JQK
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BU of 4jqk by Molmil
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
4JMV
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BU of 4jmv by Molmil
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
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Docking to a water-filled model binding site in Cytochrome c Peroxidase
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