1IJW
 
 | | Testing the Water-Mediated Hin Recombinase DNA Recognition by Systematic Mutations. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*AP*TP*(CBR)P*TP*TP*AP*TP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)-3', ... | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-04-30 | | Release date: | 2002-02-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JKQ
 | | Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations | | Descriptor: | 5'-D(*AP*TP*CP*TP*TP*AP*TP*AP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*TP*TP*TP*TP*TP*AP*TP*AP*AP*GP*A)-3', DNA-INVERTASE HIN | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-13 | | Release date: | 2002-02-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JJ8
 | | Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations | | Descriptor: | 5'-D(*AP*TP*CP*TP*TP*AP*TP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*(5IT)P*TP*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)-3', DNA-INVERTASE HIN | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-03 | | Release date: | 2002-02-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JKO
 | | Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*AP*TP*CP*TP*TP*AP*CP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*GP*TP*AP*AP*GP*A)-3', ... | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-12 | | Release date: | 2002-02-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JJ6
 | | Testing the Water-Mediated Hin Recombinase DNA Recognition by Systematic Mutations. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*AP*TP*CP*TP*TP*AP*TP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*(5IT)P*TP*TP*TP*GP*AP*TP*AP*AP*GP*A)-3', ... | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-03 | | Release date: | 2002-02-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JKR
 | | Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-D(*AP*TP*CP*TP*TP*GP*TP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*CP*AP*AP*GP*A)-3', ... | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-13 | | Release date: | 2002-02-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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1JKP
 | | Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations | | Descriptor: | 5'-D(*AP*TP*CP*TP*TP*CP*TP*CP*AP*AP*AP*AP*AP*C)-3', 5'-D(*TP*GP*TP*TP*TP*TP*TP*GP*AP*GP*AP*AP*GP*A)-3', DNA-INVERTASE HIN | | Authors: | Chiu, T.K, Sohn, C, Johnson, R.C, Dickerson, R.E. | | Deposit date: | 2001-07-13 | | Release date: | 2002-02-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Testing water-mediated DNA recognition by the Hin recombinase.
EMBO J., 21, 2002
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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
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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
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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
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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
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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
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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
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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
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2INX
 | | Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol | | Descriptor: | 2,6-DIFLUOROPHENOL, Steroid delta-isomerase | | Authors: | Martinez Caaveiro, J.M, Pybus, B, Ringe, D, Petsko, G.A, Sigala, P, Kraut, D, Herschlag, D. | | Deposit date: | 2006-10-09 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.
J.Am.Chem.Soc., 130, 2008
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5U5V
 | | CcP gateless cavity | | Descriptor: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U61
 | | CcP gateless cavity | | Descriptor: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U5Z
 | | CcP gateless cavity | | Descriptor: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U5U
 | | CcP gateless cavity | | Descriptor: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U5Y
 | | CcP gateless cavity | | Descriptor: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U60
 | | CcP gateless cavity | | Descriptor: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5UG2
 | | CcP gateless cavity | | Descriptor: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Stein, R.M, Fischer, M, Shoichet, B.K. | | Deposit date: | 2017-01-06 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5W
 | | CcP gateless cavity | | Descriptor: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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5U5X
 | | CcP gateless cavity | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | 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
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3CPO
 | | Crystal structure of ketosteroid isomerase D40N with bound 2-fluorophenol | | Descriptor: | 2-fluorophenol, Delta(5)-3-ketosteroid isomerase | | Authors: | Caaveiro, J.M.M, Pybus, B, Ringe, D, Petsko, G. | | Deposit date: | 2008-03-31 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole
J.Am.Chem.Soc., 130, 2008
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