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PDB: 1629 件
6I2A
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BU of 6i2a by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
6I2B
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BU of 6i2b by Molmil
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117
分子名称: UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ...
著者Mueller, J.M, Heine, A, Klebe, G.
登録日2018-11-01
公開日2019-05-15
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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
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
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
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
3QN8
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BU of 3qn8 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2011-02-08
公開日2012-02-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.382 Å)
主引用文献Novel inhibitors for HIV-1 protease
To be Published
3PM4
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BU of 3pm4 by Molmil
Endothiapepsin in complex with a fragment
分子名称: 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-16
公開日2011-11-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.68 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
3PI0
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BU of 3pi0 by Molmil
Endothiapepsin in complex with a fragment
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-05
公開日2011-11-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.64 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
3PWW
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BU of 3pww by Molmil
Endothiapepsin in complex with saquinavir
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL
著者Koester, H, Heine, A, Klebe, G.
登録日2010-12-09
公開日2011-12-14
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3PLL
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BU of 3pll by Molmil
Endothiapepsin in complex with a fragment
分子名称: 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-15
公開日2011-11-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.73 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
3POO
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BU of 3poo by Molmil
human cAMP-dependent protein kinase in complex with an inhibitor
分子名称: (2S,3S)-butane-2,3-diol, N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-23
公開日2011-11-16
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献fragment based drug design on PKA
To be Published
3PMY
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BU of 3pmy by Molmil
Endothiapepsin in complex with a fragment
分子名称: Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide
著者Koester, H, Heine, A, Klebe, G.
登録日2010-11-18
公開日2011-11-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.38 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
3PSU
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BU of 3psu by Molmil
HIV-1 protease in complex with an isobutyl decorated oligoamine (symmetric binding mode)
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease
著者Lindemann, I, 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 (2.07 Å)
主引用文献Multiple binding modes of a symmetric inhibitor in HIV-1 protease
To be Published
3PVK
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BU of 3pvk by Molmil
Secreted aspartic protease 2 in complex with benzamidine
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-12-07
公開日2011-12-07
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3QRS
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BU of 3qrs by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
分子名称: 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide, CHLORIDE ION, Protease
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-02-18
公開日2012-02-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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
3PBD
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BU of 3pbd by Molmil
Endothiapepsin in complex with a fragment
分子名称: 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL
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2023-09-06
実験手法X-RAY DIFFRACTION (1.7 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
3PCZ
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BU of 3pcz by Molmil
Endothiapepsin in complex with benzamidine
分子名称: BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin
著者Koester, H, Heine, A, Klebe, G.
登録日2010-10-22
公開日2011-10-19
最終更新日2021-08-04
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3PBZ
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BU of 3pbz by Molmil
Endothiapepsin in complex with a fragment
分子名称: 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-10-21
公開日2011-10-19
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.48 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
3PCW
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BU of 3pcw by Molmil
Endothiapepsin in complex with a fragment
分子名称: 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2010-10-22
公開日2011-10-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.25 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
3QRM
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BU of 3qrm by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
分子名称: 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide, CHLORIDE ION, DITHIANE DIOL, ...
著者Lindemann, I, Heine, A, Klebe, G.
登録日2011-02-18
公開日2012-02-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.731 Å)
主引用文献Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
To be Published
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2018-03-07
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

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件を2024-10-30に公開中

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