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PDB: 275 results
1OWY
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BU of 1owy by Molmil
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline
Descriptor: 2-PROPYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-31
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OVH
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BU of 1ovh by Molmil
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline
Descriptor: 2-CHLORO-6-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-26
Release date:2004-04-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OV5
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BU of 1ov5 by Molmil
T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol
Descriptor: 2-ALLYLPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-25
Release date:2004-04-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OVJ
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BU of 1ovj by Molmil
T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 3-Fluoro-2-Methyl_Aniline
Descriptor: 3-FLUORO-2-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-26
Release date:2004-04-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
4E3O
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BU of 4e3o by Molmil
Crystal structure of AmpC beta-lactamase in complex with a small chloromethyl sulfonamide boronic acid inhibitor
Descriptor: ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3I
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BU of 4e3i by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor
Descriptor: 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3K
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BU of 4e3k by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.4299 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3L
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BU of 4e3l by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3N
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BU of 4e3n by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E97
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BU of 4e97 by Molmil
T4 Lysozyme L99A/M102H with 2-Mercaptoethanol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-03-20
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKS
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BU of 4eks by Molmil
T4 Lysozyme L99A/M102H with Isoxazole Bound
Descriptor: 1,2-benzisoxazole, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKP
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BU of 4ekp by Molmil
T4 Lysozyme L99A/M102H with Nitrobenzene Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
1OV7
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BU of 1ov7 by Molmil
T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol
Descriptor: 2-ALLYL-6-METHYL-PHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-25
Release date:2004-04-06
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
4EKQ
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BU of 4ekq by Molmil
T4 Lysozyme L99A/M102H with 4-Nitrophenol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
7LOC
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BU of 7loc by Molmil
T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene
Descriptor: 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOE
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BU of 7loe by Molmil
T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene
Descriptor: 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOB
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BU of 7lob by Molmil
T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Descriptor: 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOJ
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BU of 7loj by Molmil
T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOA
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BU of 7loa by Molmil
T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene
Descriptor: 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOF
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BU of 7lof by Molmil
T4 lysozyme mutant L99A in complex with 2-butylthiophene
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-butylthiophene, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
7LOD
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BU of 7lod by Molmil
T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene
Descriptor: 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
4EKR
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BU of 4ekr by Molmil
T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 2-hydroxybenzonitrile, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
7LOG
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BU of 7log by Molmil
T4 lysozyme mutant L99A in complex with 3-butylpyridine
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-butylpyridine, BETA-MERCAPTOETHANOL, ...
Authors:Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K.
Deposit date:2021-02-10
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
4E3M
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BU of 4e3m by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
1OWZ
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BU of 1owz by Molmil
T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol
Descriptor: 4-FLUOROPHENETHYL ALCOHOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
Authors:Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K.
Deposit date:2003-03-31
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004

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