2Z1V
 
 | | tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | Deposit date: | 2007-05-15 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
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4QX4
 | | Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A | | Descriptor: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2014-07-18 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.259 Å) | | Cite: | Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
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4NKC
 | | Human Aldose Reductase complexed with Schl7764 at 1.12 A | | Descriptor: | (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2013-11-12 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase
To be Published
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4Q8M
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6YGW
 | | TGT W178F mutant labelled mit 5F-Trp crystallised at pH 5.5 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
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6YGV
 | | tRNA-Guanine Transglycosylase (TGT) in co-crystallized complex with (E)-N-ethyl-4-oxo-4-phenylbut-2-enamide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, A, Heyder, L, Heine, A, Diederich, W, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Ligands disturb dimer contacts
To Be Published
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6YIV
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6YIX
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6YGP
 | | TGT WT labelled mit 5F-Trp crystallised at pH 5.5 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase within 19F NMR experiments for conformational change analysis
To Be Published
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6YIW
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6YFW
 | | TGT H333F mutant crystallised at pH 8.5 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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6YGO
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6YIS
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6YGK
 | | TGT Y330F mutant crystallised at pH 8.5 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-03-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mutation study on tRNA-guanine transglycosylase for catalysis Testing
To Be Published
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6YIT
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1ZGF
 | | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-21 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor
To be Published
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1ZGE
 | | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-21 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor
To be Published
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6YIY
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6YIU
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6Y02
 | | Thrombin in complex with 13k | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with 13k
To be published
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6Y0B
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6Y9H
 | | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-09 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2)
To be published
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6Y4I
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6YB6
 | | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) | | Descriptor: | 2-(aminomethyl)-5-chloranyl-benzene-1,4-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-16 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)
To be published
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3MSN
 | | Crystal structure of Thermolysin in complex with N-methylurea | | Descriptor: | CALCIUM ION, GLYCEROL, N-METHYLUREA, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-04-29 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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