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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
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
4PUM
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BU of 4pum by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.93 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
4Q4S
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BU of 4q4s by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q4R
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BU of 4q4r by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(Morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.448 Å)
Cite:Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q8N
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BU of 4q8n by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262C Apo Structure
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
4Q8T
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BU of 4q8t by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(2-phenylethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q8W
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BU of 4q8w by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoic acid
Descriptor: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4OI5
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BU of 4oi5 by Molmil
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
3M5T
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BU of 3m5t by Molmil
Fragment tethered to Carbonic Anhydrase II H64C mutant
Descriptor: 3,3-diphenyl-N-(2-sulfanylethyl)propanamide, CARBONATE ION, Carbonic anhydrase 2, ...
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 (1.95 Å)
Cite:Fragment screening on Carbonic Anhydrase II via Tethering approach
To be Published
4PR4
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BU of 4pr4 by Molmil
Human Aldose Reductase complexed with Schl7802 at 1.06 A
Descriptor: 3-(3'-nitrobiphenyl-3-yl)propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-03-05
Release date:2015-04-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.06 Å)
Cite:Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
4PUL
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BU of 4pul by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
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 (1.654 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
4PUW
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BU of 4puw by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A
Descriptor: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-03-14
Release date:2015-04-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
3MS3
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BU of 3ms3 by Molmil
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
3MSA
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BU of 3msa by Molmil
Crystal structure of Thermolysin in complex with 3-Bromophenol
Descriptor: 3-bromophenol, CALCIUM ION, GLYCEROL, ...
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 (1.66 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3N4A
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BU of 3n4a by Molmil
Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol
Descriptor: CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-05-21
Release date:2011-05-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
4Q8U
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BU of 4q8u by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with Methyl 4-[2-({6-amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzoate
Descriptor: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q8Q
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BU of 4q8q by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262C 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, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.721 Å)
Cite:Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
3NN7
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BU of 3nn7 by Molmil
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
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BU of 3n21 by Molmil
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
4Q4Q
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BU of 4q4q by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4QBX
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BU of 4qbx by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A
Descriptor: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Rechlin, C, Heine, A, Klebe, G.
Deposit date:2014-05-09
Release date:2015-07-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4Q8V
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BU of 4q8v by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 4-[2-({6-Amino-8-oxo-1H,7H,8H-imidazo[4,5-g]quinazolin-2-yl}amino)ethyl]benzonitrile
Descriptor: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.396 Å)
Cite:Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4Q4O
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BU of 4q4o by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-15
Release date:2014-07-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
4Q8O
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BU of 4q8o by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262T 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, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Neeb, M, Heine, A, Klebe, G.
Deposit date:2014-04-28
Release date:2015-05-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.887 Å)
Cite:Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published

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