Author results

3IWI
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC OMEGA LOOP INSERTION (H210AAA) MUTANT BETA-LACTAMASE AT 1.64 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, PHOSPHATE ION
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-02
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IWO
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC Y221G MUTANT BETA-LACTAMASE AT 1.90 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, SUCROSE, PHOSPHATE ION
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-03
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IWQ
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC E219K MUTANT BETA-LACTAMASE AT 1.84 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, PHOSPHATE ION
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-03
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IXB
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC E219K MUTANT BETA-LACTAMASE COMPLEXED WITH BENZO(B)THIOPHENE-2-BORONIC ACID (BZB) AT 1.63 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, PHOSPHATE ION, BENZO[B]THIOPHENE-2-BORONIC ACID
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-03
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IXD
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC V298E MUTANT BETA-LACTAMASE AT 2.64 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, SULFATE ION
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-03
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IXG
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC T70I MUTANT BETA-LACTAMASE WITH AND WITHOUT BENZO(B)THIOPHENE-2-BORONIC ACID BOUND AT 2.14 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, BENZO[B]THIOPHENE-2-BORONIC ACID
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-04
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
3IXH
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X-RAY CRYSTAL STRUCTURE OF THE EXTENDED-SPECTRUM AMPC Y221G MUTANT BETA-LACTAMASE IN COMPLEX WITH CEFOTAXIME AT 2.3 ANGSTROM RESOLUTION
Descriptor:Beta-lactamase, CEFOTAXIME, C3' cleaved, ...
Authors:Shoichet, B.K., Thomas, V.L.
Deposit date:2009-09-04
Release date:2010-02-16
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural bases for stability-function tradeoffs in antibiotic resistance.
J.Mol.Biol., 396, 2010
4OLD
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH THE PRODUCT FORM OF (6R,7R)-7-AMINO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
Descriptor:Beta-lactamase, (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, PHOSPHATE ION
Authors:Shoichet, B.K., Barelier, S.
Deposit date:2014-01-23
Release date:2014-05-28
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
4OLG
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE IN COMPLEX WITH COVALENTLY BOUND N-FORMYL 7-AMINOCEPHALOSPORANIC ACID
Descriptor:Beta-lactamase, (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, PHOSPHATE ION
Authors:Shoichet, B.K., Barelier, S.
Deposit date:2014-01-23
Release date:2014-05-28
Last modified:2014-06-18
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
5ZHP
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M3 MUSCARINIC ACETYLCHOLINE RECEPTOR IN COMPLEX WITH A SELECTIVE ANTAGONIST
Descriptor:Muscarinic acetylcholine receptor M3,Endolysin,Endolysin,Muscarinic acetylcholine receptor M3, TETRAETHYLENE GLYCOL, MALTOSE, ...
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:2018-12-05
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
1OV5
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 2-ALLYLPHENOL
Descriptor:Lysozyme, CHLORIDE ION, 2-ALLYLPHENOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OV7
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 2-ALLYL-6-METHYL-PHENOL
Descriptor:Lysozyme, CHLORIDE ION, 2-ALLYL-6-METHYL-PHENOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OVH
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 2-CHLORO-6-METHYL-ANILINE
Descriptor:Lysozyme, CHLORIDE ION, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OVJ
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 3-FLUORO-2-METHYL_ANILINE
Descriptor:Lysozyme, CHLORIDE ION, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OVK
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH N-ALLYL-ANILINE
Descriptor:Lysozyme, CHLORIDE ION, BETA-MERCAPTOETHANOL, ...
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:2017-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OWY
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 2-PROPYL-ANILINE
Descriptor:Lysozyme, CHLORIDE ION, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
1OWZ
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T4 LYSOZYME CAVITY MUTANT L99A/M102Q BOUND WITH 4-FLUOROPHENETHYL ALCOHOL
Descriptor:Lysozyme, CHLORIDE ION, BETA-MERCAPTOETHANOL, ...
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:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
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
5U5U
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, ISONICOTINAMIDINE
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5V
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 1H-benzimidazol-4-amine, ...
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.222 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5W
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 3-methylquinolin-4-amine
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5X
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, THIOPHENE-3-CARBOXIMIDAMIDE
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5Y
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 2-methylimidazo[1,2-a]pyridin-3-amine
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U5Z
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, 4-methyl-2-phenyl-1H-imidazole
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5U60
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CCP GATELESS CAVITY
Descriptor:Peroxidase, PROTOPORPHYRIN IX CONTAINING FE, (4E)-4-hydrazinylidene-1,4-dihydroquinoline
Authors:Fischer, M., Shoichet, B.K.
Deposit date:2016-12-07
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017