5DR8
 
 | Endothiapepsin in complex with fragment 330 | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1A3L
 
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5DR7
 
 | Endothiapepsin in complex with fragment 311 | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.234 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1JCL
 
 | OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION | Descriptor: | 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE | Authors: | Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A. | Deposit date: | 2001-06-09 | Release date: | 2001-10-31 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Observation of covalent intermediates in an enzyme mechanism at atomic resolution. Science, 294, 2001
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1JCJ
 
 | OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION | Descriptor: | 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE | Authors: | Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A. | Deposit date: | 2001-06-09 | Release date: | 2001-10-31 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Observation of covalent intermediates in an enzyme mechanism at atomic resolution. Science, 294, 2001
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4MZQ
 
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4MTU
 
 | beta-Alanyl-CoA:Ammonia Lyase from Clostridium propionicum | Descriptor: | Beta-alanyl-CoA:ammonia lyase 2, SULFATE ION, ZINC ION | Authors: | Heine, A, Reuter, K. | Deposit date: | 2013-09-20 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily. Proteins, 82, 2014
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1MEX
 
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1P1X
 
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1AXT
 
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3CKT
 
 | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-03-17 | Release date: | 2009-03-24 | 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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4LAP
 
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2IKI
 
 | Human aldose reductase complexed with halogenated IDD-type inhibitor | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKG
 
 | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | Descriptor: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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4LBU
 
 | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-06-21 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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4LEQ
 
 | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1 | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-06-26 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.405 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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8CNP
 
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8CNF
 
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6QCK
 
 | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262 | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2018-12-28 | Release date: | 2020-01-29 | Last modified: | 2024-11-13 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14. J.Steroid Biochem.Mol.Biol., 189, 2019
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6TXP
 
 | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | Descriptor: | (2-carbamoyl-5-fluorophenoxy)acetic acid, 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, ... | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | Deposit date: | 2020-01-14 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) To Be Published
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8A4N
 
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8AQG
 
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8AQP
 
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8AE9
 
 | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) | Descriptor: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ... | Authors: | Hubert, L.-S, Heine, A, Klebe, G, Reul, S. | Deposit date: | 2022-07-12 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) To Be Published
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3SHA
 
 | Human Thrombin In Complex With UBTHR97 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-06-16 | Release date: | 2012-06-20 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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