3OZT
| Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-09-27 | Release date: | 2011-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3NW9
| Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-07-09 | Release date: | 2011-03-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3OZS
| Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-09-27 | Release date: | 2011-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3S68
| Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0 | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-05-25 | Release date: | 2012-02-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors Acta Crystallogr.,Sect.D, 68, 2012
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2XU1
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | Authors: | Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W. | Deposit date: | 2010-10-14 | Release date: | 2011-01-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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3R6T
| Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide, CHLORIDE ION, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-03-22 | Release date: | 2012-02-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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2V3O
| Thrombin with 3-cycle with F | Descriptor: | (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID, CALCIUM ION, HIRUDIN IIA, ... | Authors: | Banner, D.W, Wessel, H.P. | Deposit date: | 2007-06-19 | Release date: | 2008-06-24 | Last modified: | 2013-10-23 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fluorine in Pharmaceuticals: Looking Beyond Intuition. Science, 317, 2007
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2V3H
| Thrombin with 3-cycle no F | Descriptor: | (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID, CALCIUM ION, HIRUDIN IIA, ... | Authors: | Banner, D.W, Obst, U. | Deposit date: | 2007-06-18 | Release date: | 2008-06-24 | Last modified: | 2013-10-23 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fluorine in Pharmaceuticals: Looking Beyond Intuition. Science, 317, 2007
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2XU3
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ... | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2010-10-14 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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3U81
| Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-10-15 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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2XU4
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2010-10-14 | Release date: | 2011-01-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XU5
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ... | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2010-10-14 | Release date: | 2011-01-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2YJ8
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-19 | Release date: | 2011-11-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2YJB
| CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-19 | Release date: | 2011-11-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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5YG0
| Plasmodium vivax SHMT bound with PLP-glycine and GS657 | Descriptor: | 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-09-22 | Release date: | 2018-09-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | to be published to be published
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5YFY
| Plasmodium vivax SHMT bound with PLP-glycine and GS625 | Descriptor: | 1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-09-22 | Release date: | 2018-09-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | to be published to be published
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5YG1
| Plasmodium vivax SHMT bound with PLP-glycine and GS704 | Descriptor: | 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | Deposit date: | 2017-09-22 | Release date: | 2018-09-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | to be published to be published
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1YPE
| Thrombin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, GLYCEROL, Hirudin, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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1YPG
| Thrombin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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1YP9
| Trypsin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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1YPJ
| Thrombin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, Hirudin, Thrombin heavy chain, ... | Authors: | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | Deposit date: | 2005-01-31 | Release date: | 2006-01-17 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates Angew.Chem.Int.Ed.Engl., 45, 2006
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