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3DN5
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BU of 3dn5 by Molmil
Aldose Reductase in complex with novel biarylic inhibitor
分子名称: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Steuber, H, Klebe, G.
登録日2008-07-01
公開日2009-04-07
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening
Chemmedchem, 4, 2009
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
5L7T
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BU of 5l7t by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
分子名称: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-06-03
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.983 Å)
主引用文献First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
3EGK
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BU of 3egk by Molmil
KNOBLE Inhibitor
分子名称: Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ...
著者Baum, B, Heine, A, Klebe, G, Muenzel, M.
登録日2008-09-10
公開日2008-09-30
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
3EIM
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BU of 3eim by Molmil
Metal exchange in Thermolysin
分子名称: CALCIUM ION, COPPER (I) ION, GLYCEROL, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-09-16
公開日2009-10-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Metal exchange in Thermolysin
To be Published
5LCP
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BU of 5lcp by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, DIMETHYL SULFOXIDE, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.433 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
To Be Published
5LCR
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BU of 5lcr by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.565 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
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
3EQ0
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BU of 3eq0 by Molmil
Thrombin Inhibitor
分子名称: (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ...
著者Baum, B, Heine, A, Klebe, G, Steinmetzer, T.
登録日2008-09-30
公開日2009-08-18
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Thrombin Inhibition
To be Published
5LCT
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BU of 5lct by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.615 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
3F68
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BU of 3f68 by Molmil
Thrombin Inhibition
分子名称: Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ...
著者Baum, B, Heine, A, Klebe, G.
登録日2008-11-05
公開日2009-10-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin.
J.Mol.Biol., 391, 2009
3OOG
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BU of 3oog by Molmil
human cAMP-dependent protein kinase in complex with a small fragment
分子名称: 1-(4-hydroxy-3-methylphenyl)ethanone, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-08-31
公開日2011-08-31
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment based drug design on human PKA
To be Published
5LCU
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BU of 5lcu by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, METHANOL, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.579 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCQ
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BU of 5lcq by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Wienen-Schmidt, B, Heine, A, Klebe, G.
登録日2016-06-22
公開日2018-01-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.423 Å)
主引用文献Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
3F2P
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BU of 3f2p by Molmil
Thermolysin inhibition
分子名称: 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-10-30
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
3FCQ
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BU of 3fcq by Molmil
Thermolysin inhibition
分子名称: 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G.
登録日2008-11-22
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
3F28
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BU of 3f28 by Molmil
Thermolysin inhibition
分子名称: 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2008-10-29
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition.
Chemmedchem, 5, 2010
3FB0
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BU of 3fb0 by Molmil
Metal exchange in thermolysin
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin
著者Englert, L, Heine, A, Klebe, G.
登録日2008-11-18
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Metal exchange in thermolysin
To be Published
3FBO
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BU of 3fbo by Molmil
Metal exchange in Thermolysin
分子名称: CALCIUM ION, COPPER (II) ION, Thermolysin
著者Englert, L, Heine, A, Klebe, G.
登録日2008-11-19
公開日2009-12-08
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Metal exchange in thermolysin
To be Published
3FLF
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BU of 3flf by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2008-12-18
公開日2010-01-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
5L7W
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BU of 5l7w by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-06-04
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
5L7Y
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BU of 5l7y by Molmil
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
分子名称: (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G.
登録日2016-06-04
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.912 Å)
主引用文献First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
3FXP
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BU of 3fxp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ...
著者Englert, L, Heine, A, Klebe, G.
登録日2009-01-21
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Thermolysin in complex with triazolic inhibitor
To be Published
3FV4
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BU of 3fv4 by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-15
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
3FVP
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BU of 3fvp by Molmil
Thermolysin inhibition
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Englert, L, Biela, A, Heine, A, Klebe, G.
登録日2009-01-16
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Thermolysin inhibition
To be Published

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件を2025-07-09に公開中

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