4MWP
 
 | | Thermolysin in complex with UBTLN46 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-25 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.23 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, 4, 2014
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4N66
 | | Thermolysin in complex with UBTLN37 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-11 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.44 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, 4, 2014
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3M2X
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4PRR
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3M1W
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4PRT
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4PUJ
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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3KNE
 | | Carbonic Anhydrase II H64C mutant in complex with an in situ formed triazole | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide, ... | | Authors: | Schulze-Wischeler, J, Heine, A, Klebe, G. | | Deposit date: | 2009-11-12 | | Release date: | 2011-05-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry.
Chemistry, 17, 2011
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4MXJ
 | | Thermolysin in complex with UBTLN35 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-26 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.349 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, 4, 2014
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3M0I
 | | Human Aldose Reductase mutant T113V in complex 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: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-03 | | Release date: | 2011-03-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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4MZN
 | | Thermolysin in complex with UBTLN59 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-30 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.172 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, 4, 2014
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4N4E
 | | Thermolysin in complex with UBTLN58 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-08 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.13 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, 4, 2014
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4MTW
 | | Thermolysin in complex with UBTLN36 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 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, 4, 2014
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3M2Y
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3M04
 | | 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
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3MB9
 | | Human Aldose Reductase mutant T113A 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: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-25 | | Release date: | 2011-03-09 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3MC5
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4N5P
 | | Thermolysin in complex with UBTLN20 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-10-10 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 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, 4, 2014
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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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3M64
 | | Human aldose reductase mutant T113V complexed with IDD393 | | Descriptor: | (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-03-15 | | Release date: | 2011-03-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3M3D
 | | 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: | 2020-07-29 | | 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
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3M5S
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4PUU
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3MSF
 | | Crystal structure of Thermolysin in complex with Urea | | Descriptor: | CALCIUM ION, GLYCEROL, Thermolysin, ... | | 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 (2.09 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3M1Q
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