6ERW
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![BU of 6erw by Molmil](/molmil-images/mine/6erw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-19 | Release date: | 2018-10-31 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6EH3
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6EH2
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![BU of 6eh2 by Molmil](/molmil-images/mine/6eh2) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6ERU
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![BU of 6eru by Molmil](/molmil-images/mine/6eru) | |
6EGW
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![BU of 6egw by Molmil](/molmil-images/mine/6egw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6EM2
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![BU of 6em2 by Molmil](/molmil-images/mine/6em2) | Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-01 | Release date: | 2018-10-10 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6EMA
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![BU of 6ema by Molmil](/molmil-images/mine/6ema) | |
6ERT
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![BU of 6ert by Molmil](/molmil-images/mine/6ert) | |
6ERV
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![BU of 6erv by Molmil](/molmil-images/mine/6erv) | |
6F14
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![BU of 6f14 by Molmil](/molmil-images/mine/6f14) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2017-11-21 | Release date: | 2018-12-12 | Method: | X-RAY DIFFRACTION (1.867 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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1YPJ
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![BU of 1ypj by Molmil](/molmil-images/mine/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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1ZFK
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![BU of 1zfk by Molmil](/molmil-images/mine/1zfk) | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase II, GLYCEROL, ... | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | Deposit date: | 2005-04-20 | Release date: | 2006-05-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor To be Published
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1Y59
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![BU of 1y59 by Molmil](/molmil-images/mine/1y59) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | Descriptor: | 2,5-BIS-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 (1.2 Å) | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions Chemmedchem, 2, 2007
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1Y5U
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![BU of 1y5u by Molmil](/molmil-images/mine/1y5u) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | Descriptor: | 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Di Fenza, A, Heine, A, Klebe, G. | Deposit date: | 2004-12-03 | Release date: | 2005-12-13 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions Chemmedchem, 2, 2007
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1YVM
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![BU of 1yvm by Molmil](/molmil-images/mine/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
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1Y5B
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![BU of 1y5b by Molmil](/molmil-images/mine/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
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1YPK
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![BU of 1ypk by Molmil](/molmil-images/mine/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
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1YPE
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![BU of 1ype by Molmil](/molmil-images/mine/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
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![BU of 1ypg by Molmil](/molmil-images/mine/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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1ZFQ
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![BU of 1zfq by Molmil](/molmil-images/mine/1zfq) | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Carbonic anhydrase II, ... | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | Deposit date: | 2005-04-20 | Release date: | 2006-05-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor To be Published
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1Y5A
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![BU of 1y5a by Molmil](/molmil-images/mine/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
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3EGK
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![BU of 3egk by Molmil](/molmil-images/mine/3egk) | KNOBLE Inhibitor | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | Deposit date: | 2008-09-10 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
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3EQ0
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![BU of 3eq0 by Molmil](/molmil-images/mine/3eq0) | Thrombin Inhibitor | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | Deposit date: | 2008-09-30 | Release date: | 2009-08-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Thrombin Inhibition To be Published
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3F68
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![BU of 3f68 by Molmil](/molmil-images/mine/3f68) | Thrombin Inhibition | Descriptor: | Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-11-05 | Release date: | 2009-10-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J.Mol.Biol., 391, 2009
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5MHI
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![BU of 5mhi by Molmil](/molmil-images/mine/5mhi) | |