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PDB: 1629 件
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Radeva, N, Heine, A, Winquist, J, Klebe, G.
登録日2013-06-21
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.251 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 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
分子名称: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献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
分子名称: 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.448 Å)
主引用文献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
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.449 Å)
主引用文献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
分子名称: 6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4MTB
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BU of 4mtb by Molmil
Bovine trypsin in complex with small molecule inhibitor
分子名称: (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide, CALCIUM ION, Cationic trypsin, ...
著者Wagner, S, Heine, A, Steinmetzer, T.
登録日2013-09-19
公開日2014-12-24
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献X-ray structure of trypsin-inhibitor-complex
To be Published
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
分子名称: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2013-07-01
公開日2014-04-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4PUJ
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BU of 4puj by Molmil
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
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献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
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
分子名称: 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, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献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
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.721 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
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
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Addressing a New Subpocket of TGT by Elongated 2-Amino-lin-benzoguanines
To be Published
4N66
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BU of 4n66 by Molmil
Thermolysin in complex with UBTLN37
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2013-10-11
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献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
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
分子名称: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献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
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-05-09
公開日2015-07-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献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
分子名称: 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.396 Å)
主引用文献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
分子名称: 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献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
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.887 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
4Q7B
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BU of 4q7b by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-04-24
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
4PUK
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BU of 4puk by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-03-13
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献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
4N4E
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BU of 4n4e by Molmil
Thermolysin in complex with UBTLN58
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2013-10-08
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献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
4MTW
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BU of 4mtw by Molmil
Thermolysin in complex with UBTLN36
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2013-09-20
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献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
4MWP
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BU of 4mwp by Molmil
Thermolysin in complex with UBTLN46
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2013-09-25
公開日2014-04-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献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
4Q8P
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BU of 4q8p by Molmil
tRNA-Guanine Transglycosylase (TGT) Mutant V262D in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-28
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Creating a Resistance Model for TGT: The Effect of Mutations on Flexible lin-Benzoguanine Substituents
To be Published
4Q4M
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BU of 4q4m by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one
分子名称: 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2015-06-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.621 Å)
主引用文献5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility
To be Published
4Q4P
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BU of 4q4p by Molmil
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
分子名称: 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Neeb, M, Heine, A, Klebe, G.
登録日2014-04-15
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.539 Å)
主引用文献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

226707

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