4LAP
 
 | |
3EOU
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2008-09-29 | | Release date: | 2009-09-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
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
|
|
1Y5A
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | Descriptor: | 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Di Fenza, A, Heine, A, Klebe, G. | | Deposit date: | 2004-12-02 | | Release date: | 2005-12-13 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
|
|
1Y5B
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | Descriptor: | 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ... | | Authors: | Di Fenza, A, Heine, A, Klebe, G. | | Deposit date: | 2004-12-02 | | Release date: | 2005-12-13 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
|
|
3EOS
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2008-09-29 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
|
|
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
|
|
1YPK
 | | Thrombin Inhibitor Complex | | Descriptor: | 10-mer peptide from Acety-Hirudin(54-65) sulfated, Prothrombin heavy chain, Prothrombin light chain, ... | | Authors: | Czodrowski, P, Sotriffer, C, Fokkens, J, Heine, A, 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
|
|
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
|
|
4E7R
 | | Thrombin in complex with 3-amidinophenylalanine inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2012-03-19 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | New 3-amidinophenylalanine-derived inhibitors of matriptase
MEDCHEMCOMM, 3, 2012
|
|
6G4L
 | | 17beta-hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex With a Non-steroidal Inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, DIMETHYL SULFOXIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Badran, M, Klebe, G, Heine, A, Marchais-Oberwinkler, S. | | Deposit date: | 2018-03-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.444 Å) | | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17beta-HSD14
J.Steroid Biochem.Mol.Biol., 2019
|
|
6GDC
 | | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-04-23 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.079 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
1YVM
 | | E. coli Methionine Aminopeptidase in complex with thiabendazole | | Descriptor: | 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE, COBALT (II) ION, Methionine aminopeptidase, ... | | Authors: | Schiffmann, R, Heine, A, Klebe, G, Klein, C.D. | | Deposit date: | 2005-02-16 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Metal Ions as Cofactors for the Binding of Inhibitors to Methionine Aminopeptidase: A Critical View of the Relevance of In Vitro Metalloenzyme Assays.
Angew.Chem.Int.Ed.Engl., 44, 2005
|
|
6GM9
 | | Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-05-24 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.089 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
6H7C
 | |
6GTB
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-06-18 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
|
|
6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
|
|
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
|
|
6HXD
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | Descriptor: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-17 | | Release date: | 2019-10-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.119 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
6HQX
 | | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
6HR3
 | | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-09-26 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
|
|
4YX4
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1). | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
|
|
6Z44
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZN0
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-07-06 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
