Author results

3HT6
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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:2017-11-01
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
3HT7
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2-ETHYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, 2-ethylphenol, ...
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:2017-11-01
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
3HT8
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5-CHLORO-2-METHYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, 5-chloro-2-methylphenol
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:2017-11-01
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
3HT9
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2-METHOXYPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, Guaiacol, ...
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:2012-11-07
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
3HTB
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2-PROPYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, 2-propylphenol, ...
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:2011-07-13
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
3HTD
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(Z)-THIOPHENE-2-CARBOXALDOXIME IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, ...
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:2011-07-13
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
3HTF
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4-CHLORO-1H-PYRAZOLE IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, 4-chloro-1H-pyrazole, ...
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:2011-07-13
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
3HTG
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2-ETHOXY-3,4-DIHYDRO-2H-PYRAN IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
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
3HU8
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2-ETHOXYPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, 2-ethoxyphenol
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:2011-07-13
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
3HU9
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NITROSOBENZENE IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, NITROSOBENZENE
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:2017-11-01
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
3HUA
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4,5,6,7-TETRAHYDROINDOLE IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, ...
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:2017-11-01
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
3HUK
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BENZYLACETATE IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, benzyl acetate, ...
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:2017-11-01
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
3HUQ
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THIENO[3,2-B]THIOPHENE IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
Descriptor:Lysozyme, PHOSPHATE ION, thieno[3,2-b]thiophene, ...
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:2011-07-13
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
5TBW
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CRYSTAL STRUCTURE OF CHLOROLISSOCLIMIDE BOUND TO THE YEAST 80S RIBOSOME
Descriptor:25S ribosomal RNA, 5S ribosomal RNA, 5.8S ribosomal RNA, ...
Authors:Konst, Z.A., Szklarski, A.R., Pellegrino, S., Michalak, S.E., Meyer, M., Zanette, C., Cencic, R., Nam, S., Horne, D.A., Pelletier, J., Mobley, D.L., Yusupova, G., Yusupov, M., Vanderwal, C.D.
Deposit date:2016-09-13
Release date:2017-07-26
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides.
Nat Chem, 9, 2017
2OTY
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1,2-DICHLOROBENZENE IN COMPLEX WITH T4 LYSOZYME L99A
Descriptor:Lysozyme, PHOSPHATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Graves, A.P., Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
2OTZ
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N-METHYLANILINE IN COMPLEX WITH T4 LYSOZYME L99A
Descriptor:Lysozyme, PHOSPHATE ION, N-METHYLANILINE
Authors:Graves, A.P., Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
2OU0
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1-METHYLPYRROLE IN COMPLEX WITH T4 LYSOZYME L99A
Descriptor:Lysozyme, PHOSPHATE ION, 1-METHYL-1H-PYRROLE
Authors:Graves, A.P., Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
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
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
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
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
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
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
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
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