2PDP
 
 | | Human aldose reductase mutant S302R complexed with IDD 393. | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-04-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
3DT0
 | | Understanding Thrombin Inhibition | | Descriptor: | Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ... | | Authors: | Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-07-14 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Understanding Thrombin Inhibition
To be Published
|
|
2PDB
 | | Human aldose reductase mutant F121P complexed with zopolrestat. | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-03-31 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDX
 | | Human aldose reductase double mutant S302R-C303D complexed with zopolrestat. | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-04-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PD5
 | | Human aldose reductase mutant V47I complexed with zopolrestat | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-03-31 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDC
 | | Human aldose reductase mutant F121P complexed with IDD393. | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-03-31 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDK
 | | Human aldose reductase mutant L301M complexed with sorbinil. | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SORBINIL | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-04-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDG
 | | Human aldose reductase with uracil-type inhibitor at 1.42A. | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-03-31 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDJ
 | | Human aldose reductase mutant L300A complexed with IDD393. | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-04-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2PDW
 | | Human aldose reductase mutant C303D complexed with fidarestat. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Steuber, H, Heine, A, Klebe, G. | | Deposit date: | 2007-04-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features.
J.Mol.Biol., 379, 2008
|
|
2ZDK
 | | Exploring Trypsin S3 Pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-10-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
|
|
2Z7K
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2007-08-24 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.28 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
|
|
4Y3T
 | | Endothiapepsin in complex with fragment 207 | | Descriptor: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ... | | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
To Be Published
|
|
4Y4W
 | |
2Z1W
 | | tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE) | | Descriptor: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | Deposit date: | 2007-05-16 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.63 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
|
|
2Z1X
 | | tRNA guanine transglycosylase E235Q mutant in complex with preQ1 | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | Deposit date: | 2007-05-16 | | Release date: | 2007-11-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.63 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
|
|
3MS3
 | | Crystal structure of Thermolysin in complex with Aniline | | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 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 (1.54 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
|
|
2ZFT
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | | Deposit date: | 2008-01-11 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
|
|
3LS7
 | | Crystal structure of Thermolysin in complex with Xenon | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | | Deposit date: | 2010-02-12 | | Release date: | 2011-02-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data
To be Published
|
|
3LQL
 | | Human Aldose Reductase mutant T113A complexed with IDD 594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | 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 (1.13 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
|
|
3LD5
 | | Human aldose reductase mutant T113S complexed with IDD594 | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-12 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
|
|
3LZ3
 | | Human aldose reductase mutant T113S 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: | 2010-03-01 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
|
|
3NN7
 | | Crystal structure of Thermolysin in complex with 2-bromoacetate | | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-06-23 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
|
|
3N21
 | | Crystal structure of Thermolysin in complex with S-1,2-Propandiol | | Descriptor: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-17 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
|
|
2ZDM
 | | Exploring trypsin S3 pocket | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-10-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
|
|
