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2ZFR
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BU of 2zfr by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-10
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
3QUP
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BU of 3qup by Molmil
Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky)
分子名称: (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone, Tyrosine-protein kinase receptor TYRO3
著者Ohren, J.F.
登録日2011-02-24
公開日2011-12-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Novel and selective spiroindoline-based inhibitors of sky kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3QX5
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BU of 3qx5 by Molmil
Thrombin Inhibition by Pyridin Derivatives
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ...
著者Biela, A, Heine, A, Klebe, G.
登録日2011-03-01
公開日2012-03-07
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin
J.Mol.Biol., 418, 2012
2ZFS
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BU of 2zfs by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-10
公開日2009-01-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZHW
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BU of 2zhw by Molmil
Exploring thrombin S3 pocket
分子名称: Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
2ZQ2
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BU of 2zq2 by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-08-03
公開日2009-08-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZDA
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BU of 2zda by Molmil
Exploring Thrombin S1 pocket
分子名称: D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-21
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZFP
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BU of 2zfp by Molmil
Thrombin Inibition
分子名称: 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-08
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZFF
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BU of 2zff by Molmil
Exploring Thrombin S1-pocket
分子名称: D-phenylalanyl-N-benzyl-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-04
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Exploring Thrombin S1-pocket
To be Published
2ZO3
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BU of 2zo3 by Molmil
Bisphenylic Thrombin Inhibitors
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-05-05
公開日2009-04-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2ZF0
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BU of 2zf0 by Molmil
Exploring Thrombin S1 Pocket
分子名称: D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-12-18
公開日2008-11-04
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Exploring Thrombin S1 pocket
To be Published
2ZHD
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BU of 2zhd by Molmil
Exploring trypsin S3 pocket
分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZQ1
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BU of 2zq1 by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-08-03
公開日2009-08-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZC9
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BU of 2zc9 by Molmil
Thrombin in complex with Inhibitor
分子名称: D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2007-11-06
公開日2008-10-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
2MDQ
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BU of 2mdq by Molmil
A Novel 4/7-Conotoxin LvIA from Conus lividus that Selectively Blocks 3 2 vs. 6/3 2 3 Nicotinic Acetylcholine Receptors
分子名称: Alpha-conotoxin-like
著者Schroeder, C.I.
登録日2013-09-16
公開日2014-02-12
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献A novel alpha 4/7-conotoxin LvIA from Conus lividus that selectively blocks alpha 3 beta 2 vs. alpha 6/ alpha 3 beta 2 beta 3 nicotinic acetylcholine receptors.
Faseb J., 28, 2014
2ZGB
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BU of 2zgb by Molmil
Thrombin Inhibition
分子名称: D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-01-21
公開日2008-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZHQ
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BU of 2zhq by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
2ZI2
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BU of 2zi2 by Molmil
Thrombin Inhibition
分子名称: 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-02-13
公開日2009-01-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
J.Mol.Biol., 397, 2010
4QHO
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BU of 4qho by Molmil
Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with CCO10
分子名称: Alpha-ketoglutarate-dependent dioxygenase FTO, N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine, ZINC ION
著者Aik, W.S, Clunie-O'Connor, C, McDonough, M.A, Schofield, C.J.
登録日2014-05-28
公開日2015-06-03
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors.
J.Med.Chem., 64, 2021
2ZDL
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BU of 2zdl by Molmil
Exploring trypsin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ...
著者Baum, B, Brandt, T, Heine, A, Klebe, G.
登録日2007-11-26
公開日2008-10-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
J.Mol.Biol., 405, 2011
2ZG0
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BU of 2zg0 by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, Hirudin, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-01-16
公開日2009-01-20
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
3OBK
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BU of 3obk by Molmil
Crystal structure of delta-aminolevulinic acid dehydratase (porphobilinogen synthase) from toxoplasma gondii ME49 in complex with the reaction product porphobilinogen
分子名称: 1,2-ETHANEDIOL, 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID, CHLORIDE ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-08-06
公開日2010-09-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal Structure of Toxoplasma gondii Porphobilinogen Synthase: INSIGHTS ON OCTAMERIC STRUCTURE AND PORPHOBILINOGEN FORMATION.
J.Biol.Chem., 286, 2011
3WD5
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BU of 3wd5 by Molmil
Crystal structure of TNFalpha in complex with Adalimumab Fab fragment
分子名称: Adalimumab Heavy Chain, Adalimumab Light Chain, Tumor necrosis factor
著者Hu, S, Liang, S.Y, Guo, Y.J, Lou, Z.Y.
登録日2013-06-06
公開日2013-08-14
最終更新日2015-07-01
実験手法X-RAY DIFFRACTION (3.101 Å)
主引用文献Comparison of the inhibition mechanisms of adalimumab and infliximab in treating tumor necrosis factor alpha-associated diseases from a molecular view
J.Biol.Chem., 288, 2013
4BJX
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BU of 4bjx by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK1324726A (I-BET726)
分子名称: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 4
著者Chung, C.
登録日2013-04-20
公開日2013-10-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Bet Inhibition Silences Expression of Mycn and Bcl2 and Induces Cytotoxicity in Neuroblastoma Tumor Models.
Plos One, 8, 2013
3S6C
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BU of 3s6c by Molmil
Structure of human CD1e
分子名称: Beta-2-microglobulin, T-cell surface glycoprotein CD1e, membrane-associated, ...
著者Garcia-Alles, L.F, Maveyraud, L, Tranier, S, Mourey, L.
登録日2011-05-25
公開日2011-07-20
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal structure of human CD1e reveals a groove suited for lipid-exchange processes.
Proc.Natl.Acad.Sci.USA, 108, 2011

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