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PDB: 1653 件
5MO1
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BU of 5mo1 by Molmil
Neutron structure of cationic trypsin in complex with benzylamine
分子名称: (phenylmethyl)azanium, 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2018-02-28
最終更新日2024-01-17
実験手法NEUTRON DIFFRACTION (1.491 Å)
主引用文献Neutron structure of cationic trypsin in complex with benzylamine
to be published
5MOQ
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BU of 5moq by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine
分子名称: BENZAMIDINE, 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2018-02-28
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (0.93 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
2Z7K
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BU of 2z7k by Molmil
tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine
分子名称: 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Ritschel, T, Heine, A, Klebe, G.
登録日2007-08-24
公開日2008-08-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
5MNB
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BU of 5mnb by Molmil
Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K)
分子名称: 2-AMINOPYRIDINE, 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 (0.939 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
5MOP
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BU of 5mop by Molmil
Joint X-ray/neutron structure of cationic trypsin in its apo form
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2018-01-17
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (0.99 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
5MNF
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BU of 5mnf by Molmil
Cationic trypsin in its apo form (deuterated sample at 295 K)
分子名称: CALCIUM ION, Cationic trypsin, SULFATE ION
著者Schiebel, J, 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X-RAY DIFFRACTION (0.99 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
5MO0
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BU of 5mo0 by Molmil
Neutron structure of cationic trypsin in complex with benzamidine
分子名称: BENZAMIDINE, 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2018-02-28
最終更新日2024-01-17
実験手法NEUTRON DIFFRACTION (1.502 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
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2024-10-09
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
5MNL
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BU of 5mnl by Molmil
Cationic trypsin in complex with benzylamine (deuterated sample at 295 K)
分子名称: BENZYLAMINE, CALCIUM ION, Cationic trypsin, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-12-13
公開日2018-01-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.039 Å)
主引用文献Cationic trypsin in complex with benzylamine (deuterated sample at 295 K)
to be published
5MOO
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BU of 5moo by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with aniline
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2017-05-24
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.441 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
5MZL
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BU of 5mzl by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule N-quinolin-5-ylpyridine-3-carboxamide
分子名称: GLYCEROL, Pimtide, Serine/threonine-protein kinase pim-1, ...
著者Siefker, C, Heine, A, Klebe, G.
登録日2017-02-01
公開日2018-02-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.955 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N4O
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BU of 5n4o by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule (E)-3-(p-tolyl)acrylic acid
分子名称: (~{E})-3-(4-methylphenyl)prop-2-enoic acid, 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 (2.22 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N4U
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BU of 5n4u by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 5-(2-amino-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
分子名称: 5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-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 (2.202 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N5M
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BU of 5n5m by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and (R)-3-(2-((isoquinolin-5-ylmethyl)(methyl)carbamoyl)phenyl)pyrrolidin-1-ium
分子名称: Pimtide, Serine/threonine-protein kinase pim-1, ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide
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 (2.21 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
5N52
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BU of 5n52 by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2,3-dimethoxyphenyl)acrylic acid
分子名称: (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid, 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 (2.252 Å)
主引用文献A crystallographic fragment study with human Pim-1 kinase
to be published
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
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
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
5N4N
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BU of 5n4n by Molmil
Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile
分子名称: 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, 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 (2.09 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

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