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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
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment based drug design on human PKA
To be Published
3OXT
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BU of 3oxt by Molmil
Human cAMP-dependent protein kinase in complex with an inhibitor
分子名称: (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)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2010-09-22
公開日2011-09-28
実験手法X-RAY DIFFRACTION (2.2 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2013-03-13
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献fragment based drug design on PKA
To be Published
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2013-03-13
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献fragment based drug design on PKA
To be Published
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2023-11-29
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Fragment based drug design on PKA
To be Published
3Q70
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BU of 3q70 by Molmil
Secreted aspartic protease in complex with ritonavir
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, Candidapepsin-2, RITONAVIR, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-01-04
公開日2012-01-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The bindingmode of HIV-1 protease inhibitors to pepsin-like aspartic proteinases
To be Published
3Q6Y
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BU of 3q6y by Molmil
Endothiapepsin in complex with a pyrrolidine based inhibitor
分子名称: (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate), DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-01-04
公開日2012-01-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.351 Å)
主引用文献Endothiapepsin in complex with a pyrrolidine based inhibitor
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2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献fragment based drug design on PKA
To be Published
3T7Q
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BU of 3t7q by Molmil
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-30
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Endothiapepsin in complex with an inhibitor based on the Gewald reaction
To be Published
3T7P
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BU of 3t7p by Molmil
Endothiapepsin in complex with a hydrazide derivative
分子名称: (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-30
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Endothiapepsin in complex with a hydrazide derivative
To be Published
3T7X
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BU of 3t7x by Molmil
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-31
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Endothiapepsin in complex with an inhibitor based on the Gewald reaction
To be Published
3T6I
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BU of 3t6i by Molmil
Endothiapepsin in complex with an azepin derivative
分子名称: (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-28
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Endothiapepsin in complex with an azepin derivative
To be Published
6ZZ2
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BU of 6zz2 by Molmil
Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
著者Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H.
登録日2020-08-03
公開日2021-08-11
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.14885437 Å)
主引用文献Cocktail experiment E: fragments 52, 58, and 63 at 90 mM concentration in complex with Endothiapepsin
To Be Published
7ADG
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BU of 7adg by Molmil
Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin
分子名称: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H.
登録日2020-09-14
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.0794636 Å)
主引用文献Comparison of Cocktail Screening in X-Ray Crystallography vs NMR
To Be Published
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
分子名称: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
著者Radeva, N, Heine, A, Klebe, G.
登録日2015-09-14
公開日2016-09-28
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
to be published
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
3NX8
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BU of 3nx8 by Molmil
human cAMP dependent protein kinase in complex with phenol
分子名称: PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Koester, H, Heine, A, Klebe, G.
登録日2010-07-13
公開日2011-07-13
最終更新日2012-02-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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
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2023-09-06
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2023-09-06
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
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2023-09-06
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
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2023-09-06
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
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2023-09-06
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

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