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PDB: 1640 件
3TLL
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BU of 3tll by Molmil
tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor
分子名称: 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-08-30
公開日2012-07-18
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
2Q1B
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BU of 2q1b by Molmil
Carbonic Anhydrase II in Complex with Saccharin
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ...
著者Klebe, G, Heine, A, Koehler, K.
登録日2007-05-24
公開日2007-09-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
3RR4
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BU of 3rr4 by Molmil
tRNA-Guanine Transglycosylase in complex with N-Methyl-lin-Benzoguanine Inhibitor
分子名称: 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-04-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3S1G
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BU of 3s1g by Molmil
tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor
分子名称: 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-05-15
公開日2012-05-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3SM0
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BU of 3sm0 by Molmil
tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor
分子名称: 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Klebe, G, Immekus, F, Heine, A.
登録日2011-06-27
公開日2012-06-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
4Y35
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BU of 4y35 by Molmil
Endothiapepsin in complex with fragment 290
分子名称: 4-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Wang, X, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-03-02
実験手法X-RAY DIFFRACTION (1.457 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y37
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BU of 4y37 by Molmil
Endothiapepsin in complex with fragement 305
分子名称: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3A
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BU of 4y3a by Molmil
Endothiapepsin in complex with fragment 181
分子名称: 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
8CNF
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BU of 8cnf by Molmil
Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-02-22
公開日2024-03-06
実験手法X-RAY DIFFRACTION (0.95 Å)
主引用文献Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
8CNP
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BU of 8cnp by Molmil
Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
分子名称: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-02-24
公開日2024-03-06
実験手法X-RAY DIFFRACTION (0.94 Å)
主引用文献Human Aldose Reductase Mutant L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
8OZ2
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BU of 8oz2 by Molmil
Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
分子名称: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Klee, L.-S, Heine, A, Klebe, G.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.04 Å)
主引用文献Human Aldose Reductase Mutant A299G/L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
4RPQ
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BU of 4rpq by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1)
分子名称: ({3-[(3-nitrobenzyl)carbamoyl]biphenyl-4-yl}oxy)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-10-31
公開日2015-11-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Aldose Reductase: IDD ligands under investigation
To be Published
4UD9
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BU of 4ud9 by Molmil
Thrombin in complex with 5-chlorothiophene-2-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-09
公開日2015-08-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.124 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UE7
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BU of 4ue7 by Molmil
Thrombin in complex with 1-amidinopiperidine
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-16
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.129 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFF
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BU of 4uff by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide
分子名称: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-03-16
公開日2016-01-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UEH
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BU of 4ueh by Molmil
Thrombin in complex with benzamidine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-17
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4UFE
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BU of 4ufe by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide
分子名称: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-03-16
公開日2016-01-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.593 Å)
主引用文献Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UFD
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BU of 4ufd by Molmil
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-03-16
公開日2016-01-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.429 Å)
主引用文献Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UFG
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BU of 4ufg by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2015-03-17
公開日2016-01-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
4UDW
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BU of 4udw by Molmil
Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ...
著者Ruehmann, E, Heine, A, Klebe, G.
登録日2014-12-12
公開日2015-08-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
2BBF
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BU of 2bbf by Molmil
Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one
分子名称: 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase
著者Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
登録日2005-10-17
公開日2007-04-24
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
7BB0
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BU of 7bb0 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
分子名称: (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, Mueller, J, Glinca, S, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)
To Be Published
7BAR
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BU of 7bar by Molmil
Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
分子名称: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)
To Be Published
7BAQ
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BU of 7baq by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
分子名称: (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Oebbeke, M, Heine, A, Klebe, G.
登録日2020-12-16
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)
To Be Published
1V2V
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BU of 1v2v by Molmil
Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1
分子名称: BENZAMIDINE, CALCIUM ION, SULFATE ION, ...
著者Rauh, D, Klebe, G, Stubbs, M.T.
登録日2003-10-17
公開日2004-06-01
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004

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件を2024-05-29に公開中

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