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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3NWE
 | | Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
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3OE4
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-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: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.49 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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3OE5
 | | Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form | | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-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: | 2010-08-12 | | Release date: | 2011-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.52 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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3OZR
 | | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form | | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | | 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 (1.73 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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1S39
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | Deposit date: | 2004-01-12 | | Release date: | 2004-11-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
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4Q4R
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(Morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.448 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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4Z84
 | | PKAB3 in complex with pyrrolidine inhibitor 34a | | Descriptor: | 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.554 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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4Q8T
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(2-phenylethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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4Q8W
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoic acid | | Descriptor: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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4Q8U
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with Methyl 4-[2-({6-amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoate | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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4Z83
 | | PKAB3 in complex with pyrrolidine inhibitor 47a | | Descriptor: | 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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4Q4Q
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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4Q8V
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile | | Descriptor: | 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-28 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.396 Å) | | Cite: | Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
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4PUK
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4Q4O
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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4Q4M
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one | | Descriptor: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.621 Å) | | Cite: | 5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility
To be Published
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4PUN
 | | tRNA-Guanine Transglycosylase (TGT) Apo-Structure pH 7.8 | | Descriptor: | DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4PUJ
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4PUL
 | | tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.654 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4PUM
 | | tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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4Q4S
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.249 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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4Q4P
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE | | Descriptor: | 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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2YJC
 | | 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, Haap, W. | | Deposit date: | 2011-05-19 | | Release date: | 2011-11-23 | | Last modified: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (1.14 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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