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6YGS
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BU of 6ygs by Molmil
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, 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 (1.4 Å)
Cite:Co-crystallization and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6YHD
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BU of 6yhd by Molmil
tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-4-(2-((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)ethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Nguyen, A, Heine, A, Klebe, G.
Deposit date:2020-03-28
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Co-crystallization, nanoESI-MS and 19F NMR reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
6Y03
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BU of 6y03 by Molmil
Structure of Human Aldose Reductase Mutant L300/301A with a Citrate Molecule Bound in the Anion Binding Pocket
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hubert, L.-S, Ley, M, Heine, A, Klebe, G.
Deposit date:2020-02-06
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structure of Human Aldose Reductase Mutant L300/301A with a Citrate Molecule Bound in the Anion Binding Pocket
To Be Published
3M04
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BU of 3m04 by Molmil
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ZINC ION, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U.
Deposit date:2010-03-02
Release date:2011-05-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
3M1K
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BU of 3m1k by Molmil
Carbonic Anhydrase in complex with fragment
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-05
Release date:2010-11-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Chemmedchem, 5, 2010
3M2Y
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BU of 3m2y by Molmil
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, MERCURY (II) ION, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-08
Release date:2011-05-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structural investigation and inhibitor stuies on Carbonic Anhydrase II
To be Published
3M1Q
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BU of 3m1q by Molmil
Carbonic Anhydrase II mutant W5C-H64C with opened disulfide bond
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-05
Release date:2011-05-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Mutational study on Carbonic Anhydrase II
To be Published
3M2Z
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BU of 3m2z by Molmil
Fragment tethered to Carbonic Anhydrase II H64C mutant
Descriptor: CARBONATE ION, Carbonic anhydrase 2, N-(2-sulfanylethyl)benzamide, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-08
Release date:2011-07-06
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Fragment screening on Carbonic Anydrase II via Tethering approach
To be Published
3M3D
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BU of 3m3d by Molmil
Crystal structure of Acetylcholinesterase in complex with Xenon
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DI(HYDROXYETHYL)ETHER, ...
Authors:Behnen, J, Brumshtein, B, Toker, L, Silman, I, Sussman, J.L, Klebe, G, Heine, A.
Deposit date:2010-03-09
Release date:2011-03-09
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Old acquantance rediscover; use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
3M4H
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BU of 3m4h by Molmil
Human Aldose Reductase mutant T113V 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:2010-03-11
Release date:2010-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3M5S
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BU of 3m5s by Molmil
Carbonic Anhydrase II mutant H64C in complex with carbonate
Descriptor: CARBONATE ION, Carbonic anhydrase 2, ZINC ION
Authors:Schulze Wischeler, J, Heine, A, Klebe, G.
Deposit date:2010-03-13
Release date:2011-05-25
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Mutational study on Carbonic Anhydrase II
TO BE PUBLISHED
3LZ5
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BU of 3lz5 by Molmil
Human aldose reductase mutant T113V complexed with IDD594
Descriptor: Aldose Reductase, CITRIC ACID, IDD594, ...
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 (0.95 Å)
Cite:Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
3LZY
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BU of 3lzy by Molmil
Crystal structure of Endothiapesin in complex with Xenon
Descriptor: Endothiapepsin, GLYCEROL, XENON
Authors:Behnen, J, Krueger, H, Klebe, G, Heine, A.
Deposit date:2010-03-02
Release date:2011-05-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Old acquantance rediscover: use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
3M14
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BU of 3m14 by Molmil
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide, ...
Authors:Schulze Wischeler, J, Heine, A, Klebe, G, Sandner, N.U.
Deposit date:2010-03-04
Release date:2011-05-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Structural investigation and inhibitor studies on Carbonic Anhydrase II
To be Published
3PRS
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BU of 3prs by Molmil
Endothiapepsin in complex with ritonavir
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Koester, H, Heine, A, Klebe, G.
Deposit date:2010-11-30
Release date:2011-10-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3PCZ
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BU of 3pcz by Molmil
Endothiapepsin in complex with benzamidine
Descriptor: BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin
Authors:Koester, H, Heine, A, Klebe, G.
Deposit date:2010-10-22
Release date:2011-10-19
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
2Z7K
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BU of 2z7k by Molmil
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
6QL0
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BU of 6ql0 by Molmil
Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine derivative
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Ngo, K, Heine, A, Klebe, G.
Deposit date:2019-01-31
Release date:2020-02-19
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.634 Å)
Cite:Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative
To Be Published
2ZDM
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BU of 2zdm by Molmil
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:2024-11-13
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
2ZGX
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BU of 2zgx by Molmil
Thrombin Inhibition
Descriptor: 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-01-28
Release date:2008-12-16
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2PD5
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BU of 2pd5 by Molmil
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
2ZFR
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BU of 2zfr by Molmil
Exploring thrombin S3 pocket
Descriptor: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ...
Authors:Brandt, T, Baum, B, Heine, A, Klebe, G.
Deposit date:2008-01-10
Release date:2009-01-13
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Exploring thrombin S3 pocket
To be Published
2PDC
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BU of 2pdc by Molmil
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
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BU of 2pdk by Molmil
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
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BU of 2pdg by Molmil
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

238582

數據於2025-07-09公開中

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