3HT8
 
 | | 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTG
 | | 2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q | | Descriptor: | (2S)-2-ethoxy-3,4-dihydro-2H-pyran, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUA
 | | 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HU8
 | | 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethoxyphenol, Lysozyme, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTB
 | | 2-propylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-propylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT7
 | | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTF
 | | 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4-chloro-1H-pyrazole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HU9
 | | Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, NITROSOBENZENE, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT9
 | | 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Guaiacol, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUQ
 | | Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-15 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUK
 | | Benzylacetate in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-14 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT6
 | | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, PHOSPHATE ION, o-cresol | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTD
 | | (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q | | Descriptor: | (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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4JM8
 | | 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
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4JMA
 | | 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
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4JM5
 | | 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
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4JM9
 | | 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
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4JM6
 | | 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
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4JQJ
 | | 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
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4JQN
 | | 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
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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
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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
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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
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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
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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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