4W58
| T4 Lysozyme L99A with n-Pentylbenzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, pentylbenzene | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W52
| T4 Lysozyme L99A with Benzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BENZENE, Endolysin | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5001 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W54
| T4 Lysozyme L99A with Ethylbenzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, PHENYLETHANE | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7901 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W57
| T4 Lysozyme L99A with n-Butylbenzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, N-BUTYLBENZENE | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6801 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W51
| T4 Lysozyme L99A with No Ligand Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W53
| T4 Lysozyme L99A with Toluene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, TOLUENE | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W56
| T4 Lysozyme L99A with sec-Butylbenzene Bound | Descriptor: | (2R)-butan-2-ylbenzene, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4W59
| T4 Lysozyme L99A with n-Hexylbenzene Bound | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, hexylbenzene | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | Deposit date: | 2014-08-16 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
8GAG
| Cannabinoid receptor 1-Gi complex with novel ligand | Descriptor: | Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | Deposit date: | 2023-02-22 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cannabinoid receptor 1-Gi complex with novel ligand To Be Published
|
|
6CM4
| Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, D(2) dopamine receptor, endolysin chimera, ... | Authors: | Wang, S, Che, T, Levit, A, Shoichet, B.K, Wacker, D, Roth, B.L. | Deposit date: | 2018-03-02 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.867 Å) | Cite: | Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone. Nature, 555, 2018
|
|
3BLS
| AMPC BETA-LACTAMASE FROM ESCHERICHIA COLI | Descriptor: | AMPC BETA-LACTAMASE, M-AMINOPHENYLBORONIC ACID | Authors: | Usher, K.C, Shoichet, B.K, Remington, S.J. | Deposit date: | 1998-06-04 | Release date: | 1998-08-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design. Biochemistry, 37, 1998
|
|
3CMZ
| TEM-1 Class-A beta-lactamase L201P mutant apo structure | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION | Authors: | Marciano, D.C, Wang, X, Wang, J, Chen, Y, Thomas, V.L, Shoichet, B.K, Palzkill, T. | Deposit date: | 2008-03-24 | Release date: | 2008-11-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase J.Mol.Biol., 384, 2008
|
|
3FKW
| AmpC K67R mutant apo structure | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | Deposit date: | 2008-12-17 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis. Protein Sci., 18, 2009
|
|
3FKV
| AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | Deposit date: | 2008-12-17 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis. Protein Sci., 18, 2009
|
|
1XGJ
| AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | Descriptor: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | Deposit date: | 2004-09-17 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J.Am.Chem.Soc., 127, 2005
|
|
1XEP
| Catechol in complex with T4 lysozyme L99A/M102Q | Descriptor: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | Authors: | Graves, A.P, Brenk, R, Shoichet, B.K. | Deposit date: | 2004-09-10 | Release date: | 2005-05-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Decoys for docking. J.Med.Chem., 48, 2005
|
|
1XGI
| AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid | Descriptor: | 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | Deposit date: | 2004-09-17 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J.Am.Chem.Soc., 127, 2005
|
|
1OWZ
| 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
|
|
1OVK
| T4 Lysozyme Cavity Mutant L99A/M102Q Bound with N-Allyl-Aniline | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | 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 (2.1 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
|
|
1OVH
| 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
|
|
1OWY
| 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
|
|
1OV5
| 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
| 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
|
|
1OV7
| 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
|
|
7TXT
| Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl | Descriptor: | 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ... | Authors: | Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G. | Deposit date: | 2022-02-09 | Release date: | 2023-03-15 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure-based discovery of conformationally selective inhibitors of the serotonin transporter. Cell, 186, 2023
|
|