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3RLY
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BU of 3rly by Molmil
Human Thrombin in complex with MI329
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-04-20
公開日2012-04-25
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3RMN
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BU of 3rmn by Molmil
Human Thrombin in complex with MI341
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-04-21
公開日2012-04-25
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
3PSY
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BU of 3psy by Molmil
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-12-02
公開日2011-12-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors.
Angew.Chem.Int.Ed.Engl., 54, 2015
5J9N
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BU of 5j9n by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carbohydrazide
分子名称: 2-(methylamino)-1H-benzimidazole-5-carbohydrazide, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-04-10
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
5JS3
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BU of 5js3 by Molmil
Thermolysin in complex with JC114.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-07
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JT5
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BU of 5jt5 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazole-5-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide, CHLORIDE ION, ...
著者Ehrmann, F.R, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
5JSF
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BU of 5jsf by Molmil
Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 S205 variant in complex with NAD.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-05-08
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.842 Å)
主引用文献New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
5JSS
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BU of 5jss by Molmil
Thermolysin in complex with JC149.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JT9
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BU of 5jt9 by Molmil
Thermolysin in complex with JC106.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
5JXN
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BU of 5jxn by Molmil
Thermolysin in complex with JC240.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-13
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
3ONC
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BU of 3onc by Molmil
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-08-28
公開日2011-08-17
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
3PB5
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BU of 3pb5 by Molmil
Endothiapepsin in complex with a fragment
分子名称: Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
著者Koester, H, Heine, A, Klebe, G.
登録日2010-10-20
公開日2011-10-19
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
3ONB
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BU of 3onb by Molmil
Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose
分子名称: Aldose reductase, BROMIDE ION, CITRIC ACID, ...
著者Koch, C, Heine, A, Klebe, G.
登録日2010-08-28
公開日2011-08-17
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
5JVI
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BU of 5jvi by Molmil
Thermolysin in complex with JC148.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-11
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
3OVV
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BU of 3ovv by Molmil
Human cAMP-dependent protein kinase in complex with an inhibitor
分子名称: (2S,3S)-butane-2,3-diol, N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-09-17
公開日2011-09-21
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献fragment based drug design on PKA
To be Published
3OWP
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BU of 3owp by Molmil
Human cAMP-dependent protein kinase in complex with an inhibitor
分子名称: (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-09-20
公開日2011-09-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献fragment based drug design on PKA
To be Published
3P2V
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BU of 3p2v by Molmil
Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase
分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
著者Koch, C, Heine, A, Klebe, G.
登録日2010-10-04
公開日2011-08-24
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
3P0M
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BU of 3p0m by Molmil
Human cAMP-dependent protein kinase in complex with an inhibitor
分子名称: (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-09-29
公開日2011-09-28
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Fragment based drug design on PKA
To be Published
5JSV
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BU of 5jsv by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one
分子名称: CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G.
登録日2016-05-09
公開日2017-05-24
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
3PGI
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BU of 3pgi by Molmil
Endothiapepsin in complex with a fragment
分子名称: Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-02
公開日2011-10-26
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
3PRS
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BU of 3prs by Molmil
Endothiapepsin in complex with ritonavir
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-30
公開日2011-10-26
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3QBF
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BU of 3qbf by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
分子名称: 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide, CHLORIDE ION, GLYCEROL, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-01-13
公開日2012-01-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
5LAC
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BU of 5lac by Molmil
SeMet Labeled Derivative of Cavally Virus 3CL Protease
分子名称: 3Cl Protease, GLYCEROL
著者Kanitz, M, Heine, A, Diederich, W.E.
登録日2016-06-14
公開日2017-07-12
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural basis for catalysis and substrate specificity of a 3C-like cysteine protease from a mosquito mesonivirus.
Virology, 533, 2019
3QIH
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BU of 3qih by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor
分子名称: (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-01-27
公開日2012-02-01
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Novel inhibitors for HIV-1 protease
To be Published
5L41
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BU of 5l41 by Molmil
Thermolysin in complex with JC148 (MPD cryo protectant)
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-24
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016

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件を2024-11-06に公開中

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