3UWJ
 
 | | Human Thrombin In Complex With MI353 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-12-02 | | Release date: | 2012-12-12 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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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
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-30 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I3E
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2018-11-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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3U98
 | | Human Thrombin In Complex With MI001 | | Descriptor: | (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-10-18 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin Inhibition
To be Published
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4E2V
 | | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1 | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N. | | Deposit date: | 2012-03-09 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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4GCX
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1 | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-07-31 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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4GB2
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stieler, M, Heine, A, Klebe, G. | | Deposit date: | 2012-07-26 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.788 Å) | | Cite: | Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
To be Published
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4H7Z
 | | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with guanine | | Descriptor: | GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ... | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-09-21 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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4H6E
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-09-19 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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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
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4HSH
 | | tRNA-guanine transglycosylase Y106F, V233G mutant in complex with queuine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-10-30 | | Release date: | 2012-11-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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4GD0
 | | tRNA-guanine transglycosylase Y106F, C158V mutant | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-07-31 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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2ZGA
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-01-21 | | Release date: | 2009-02-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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4HVX
 | | tRNA-guanine transglycosylase Y106F, C158V mutant in complex with queuine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-11-07 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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4HQV
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-10-26 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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6ZR6
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6ZRA
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6ZT2
 | | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 3-chloranyl-2,6-bis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Badran, M.J, Heine, A, Klebe, G. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
To Be Published
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6ZZ2
 | | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | Deposit date: | 2020-08-03 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14885437 Å) | | Cite: | Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
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7BAQ
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7BAR
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7BB0
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) | | Descriptor: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G. | | Deposit date: | 2020-12-16 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
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7ADG
 | | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | | Deposit date: | 2020-09-14 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.0794636 Å) | | Cite: | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
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7AC9
 | | Thrombin in complex with D-arginine (j77) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-ARGININE, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-09-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.393 Å) | | Cite: | Thrombin in complex with D-arginine (j77)
To be published
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