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PDB: 1652 件
6ZR6
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BU of 6zr6 by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-11
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor
To Be Published
6ZRA
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BU of 6zra by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-5-nitro-phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-12
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
To Be Published
6ZT2
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BU of 6zt2 by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 3-chloranyl-2,6-bis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-07-17
公開日2021-07-28
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
To Be Published
6Z0D
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BU of 6z0d by Molmil
tRNA-Guanine Transglycosylase (TGT) H333F mutant crystallised at pH 5.5
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Nguyen, A, Heine, A, Klebe, G.
登録日2020-05-08
公開日2020-05-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Mutation study on tRNA-guanine transglycosylase for catalysis testing
To Be Published
5N4R
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BU of 5n4r by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(azepan-1-yl)-1-(1H-indol-3-yl)propan-1-one
分子名称: 2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one, GLYCEROL, Pimtide, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-11
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N4Z
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BU of 5n4z by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-4-(4-hydroxyphenyl)but-3-en-2-one
分子名称: (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one, Pimtide, Serine/threonine-protein kinase pim-1
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-11
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.257 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5MNA
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BU of 5mna by Molmil
Cationic trypsin in complex with aniline (deuterated sample at 295 K)
分子名称: ANILINE, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2017-05-24
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.441 Å)
主引用文献Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MNZ
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BU of 5mnz by Molmil
Neutron structure of cationic trypsin in its apo form
分子名称: CALCIUM ION, Cationic trypsin
著者Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-01-17
実験手法NEUTRON DIFFRACTION (1.45 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MON
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BU of 5mon by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine
分子名称: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
登録日2016-12-14
公開日2017-05-24
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION
主引用文献Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MOS
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BU of 5mos by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
著者Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
登録日2016-12-14
公開日2018-02-28
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5M78
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BU of 5m78 by Molmil
Human Carbonic Anhydrase II in complex with fragment-like inhibitor.
分子名称: 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Gloeckner, S, Heine, A, Klebe, G.
登録日2016-10-27
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.077 Å)
主引用文献A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6YZC
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BU of 6yzc by Molmil
Trypsin inhibitor in complex with bovine trypsin
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-05-06
公開日2020-12-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Trypsin inhibitor in complex with bovine trypsin
To Be Published
6ZDE
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BU of 6zde by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2,3,4,5,6-pentakis(fluoranyl)phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-06-14
公開日2021-01-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with pentafluorophenol
To Be Published
6ZDI
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BU of 6zdi by Molmil
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
分子名称: 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-5-nitro-phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Badran, M.J, Heine, A, Klebe, G.
登録日2020-06-14
公開日2021-01-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
To Be Published
5MNX
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BU of 5mnx by Molmil
Neutron structure of cationic trypsin in complex with 2-aminopyridine
分子名称: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin
著者Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
登録日2016-12-13
公開日2017-05-24
最終更新日2024-01-17
実験手法NEUTRON DIFFRACTION (1.42 Å)
主引用文献Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MO2
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BU of 5mo2 by Molmil
Neutron structure of cationic trypsin in complex with N-amidinopiperidine
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
著者Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-02-28
最終更新日2024-01-17
実験手法NEUTRON DIFFRACTION (1.5 Å)
主引用文献Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5N4Y
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BU of 5n4y by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one
分子名称: 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one, Pimtide, Serine/threonine-protein kinase pim-1
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-11
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N5L
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BU of 5n5l by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-1H-indole-3-carboxylate
分子名称: 5-bromanyl-1~{H}-indole-3-carboxylic acid, GLYCEROL, Pimtide, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-14
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5NDT
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BU of 5ndt by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one
分子名称: 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one, GLYCEROL, Pimtide, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-03-09
公開日2018-05-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.985 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N50
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BU of 5n50 by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(4-chlorophenyl)sulfanylacetohydrazide
分子名称: 2-(4-chlorophenyl)sulfanylethanehydrazide, Pimtide, Serine/threonine-protein kinase pim-1
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-11
公開日2018-02-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5SW3
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BU of 5sw3 by Molmil
Crystal Structure of TGT in complex with 3-Pyridinecarboxylic acid, 6-(dimethylamino)
分子名称: 6-(dimethylamino)pyridine-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Hassaan, E, Heine, A, Klebe, G.
登録日2016-08-08
公開日2017-07-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
5SAQ
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BU of 5saq by Molmil
Endothiapepsin in complex with compound FU58-3
分子名称: 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol, Endothiapepsin, GLYCEROL
著者Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
登録日2021-05-28
公開日2021-09-01
最終更新日2021-09-29
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
5SAR
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BU of 5sar by Molmil
Endothiapepsin in complex with compound FU290-1
分子名称: (1,4-phenylene)bis(methylene) dicarbamimidothioate, Endothiapepsin
著者Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
登録日2021-05-28
公開日2021-09-01
最終更新日2021-09-29
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
5SAO
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BU of 5sao by Molmil
Endothiapepsin in complex with compound FU58-1
分子名称: 1,2-ETHANEDIOL, 6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine, Endothiapepsin, ...
著者Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
登録日2021-05-28
公開日2021-09-01
最終更新日2021-09-29
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
5SAT
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BU of 5sat by Molmil
Endothiapepsin in complex with compound FU66-1
分子名称: Endothiapepsin, GLYCEROL, N-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide
著者Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
登録日2021-05-28
公開日2021-09-01
最終更新日2021-09-29
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021

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件を2024-08-07に公開中

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