1MEX
 
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1A3L
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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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.234 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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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: | 2024-04-03 | | 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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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: | 2024-04-03 | | 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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1P1X
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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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1AXT
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5HCO
 | | Endothiapepsin in complex with hydrazide | | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4FPT
 | | Carbonic Anhydrase II in complex with ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Di Pizio, A, Heine, A, Klebe, G. | | Deposit date: | 2012-06-22 | | Release date: | 2013-07-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | High resolution crystal structures of Carbonic Anhydrase II in complex with novel sulfamide binders
To be Published
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4OI5
 | | Glycerol-free structure of thermolysin in complex with ubtln58 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 9, 2014
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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
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3CFE
 | | Crystal structure of purple-fluorescent antibody EP2-25C10 | | Descriptor: | GLYCEROL, PURPLE-FLUORESCENT ANTIBODY EP2-25C10-IGG2B HEAVY CHAIN, PURPLE-FLUORESCENT ANTIBODY EP2-25C10-KAPPA LIGHT CHAIN, ... | | Authors: | Debler, E.W, Heine, A, Wilson, I.A. | | Deposit date: | 2008-03-03 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Deeply inverted electron-hole recombination in a luminescent antibody-stilbene complex.
Science, 319, 2008
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4YD7
 | | Endothiapepsin in complex with fragment 255 | | Descriptor: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, ACETATE ION, Endothiapepsin, ... | | Authors: | Stieler, M, Heine, A, Klebe, G. | | Deposit date: | 2015-02-21 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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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
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3LJO
 | | Bovine trypsin in complex with UB-THR 11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
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4YXI
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (0.96 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
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4YXU
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.08 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
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3LQG
 | | Human aldose reductase mutant T113A complexed with IDD388 | | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-02-09 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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3LBO
 | | Human aldose reductase mutant T113C complexed with IDD594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-08 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
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4YS1
 | | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-16 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
ACS Chem. Biol., 12, 2017
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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: | 2024-01-24 | | 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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