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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5EGR
| tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2015-10-27 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode To be Published
|
|
3C2Y
| tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-2-methyl-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2008-01-26 | Release date: | 2009-02-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT Chembiochem, 10, 2009
|
|
4UJA
| Protein Kinase A in complex with an Inhibitor | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ... | Authors: | Alam, K.A, Engh, R.A. | Deposit date: | 2015-04-09 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.93 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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|