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2P4I
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BU of 2p4i by Molmil
Evolution of a highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor
分子名称: 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Angiopoietin-1 receptor
著者Bellon, S.F.
登録日2007-03-12
公開日2007-03-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Evolution of a highly selective and potent 2-(pyridin-2-yl)-1,3,5-triazine Tie-2 kinase inhibitor.
J.Med.Chem., 50, 2007
2QU6
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BU of 2qu6 by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a benzoxazole inhibitor
分子名称: 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide, SULFATE ION, Vascular endothelial growth factor receptor 2
著者Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H.
登録日2007-08-03
公開日2007-09-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
2QU5
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BU of 2qu5 by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a benzimidazole inhibitor
分子名称: 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide, Vascular endothelial growth factor receptor 2
著者Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H.
登録日2007-08-03
公開日2007-09-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
2OSC
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BU of 2osc by Molmil
Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors
分子名称: Angiopoietin-1 receptor, N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
著者Bellon, S.F, Kim, J.
登録日2007-02-05
公開日2007-03-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2OO8
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BU of 2oo8 by Molmil
Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors
分子名称: Angiopoietin-1 receptor, N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
著者Bellon, S.F, Kim, J.
登録日2007-01-25
公開日2007-03-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2OFV
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BU of 2ofv by Molmil
crystal structure of aminoquinazoline 1 bound to Lck
分子名称: 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK
著者Huang, X.
登録日2007-01-04
公開日2007-02-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
1DXW
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BU of 1dxw by Molmil
structure of hetero complex of non structural protein (NS) of hepatitis C virus (HCV) and synthetic peptidic compound
分子名称: N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide, SERINE PROTEASE, ZINC ION
著者Barbato, G, Cicero, D.O, Cordier, F, Narjes, F, Gerlach, B, Sambucini, S, Grzesiek, S, Matassa, V.G, Defrancesco, R, Bazzo, R.
登録日2000-01-17
公開日2001-01-12
最終更新日2020-01-15
実験手法SOLUTION NMR
主引用文献Inhibitor Binding Induces Active Site Stabilisation of the Hcv Ns3 Protein Serine Protease Domain
Embo J., 19, 2000
8PC7
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BU of 8pc7 by Molmil
STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE
分子名称: DI(HYDROXYETHYL)ETHER, Esterase, GLYCEROL, ...
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2023-06-09
公開日2023-07-19
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Transforming an esterase into an enantioselective catecholase through bioconjugation of a versatile metal-chelating inhibitor.
Chem.Commun.(Camb.), 59, 2023
6RB0
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BU of 6rb0 by Molmil
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF METHYL 4-NITROPHENYL HEXYLPHOSPHONATE
分子名称: EH1AB1, GLYCEROL, methyl hydrogen (R)-hexylphosphonate
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2019-04-08
公開日2019-12-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo- and biocatalysis
Nat Catal, 3, 2020
6SXP
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BU of 6sxp by Molmil
STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY)
分子名称: DI(HYDROXYETHYL)ETHER, Esterase, GLYCEROL
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2019-09-26
公開日2021-01-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Tuning the Properties of Natural Promiscuous Enzymes by Engineering Their Nano-environment.
Acs Nano, 14, 2020
6RKY
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BU of 6rky by Molmil
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE
分子名称: DI(HYDROXYETHYL)ETHER, EH1AB1, GLYCEROL, ...
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2019-04-30
公開日2019-12-25
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo- and biocatalysis
Nat Catal, 3, 2020
6SYL
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BU of 6syl by Molmil
STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BUTYL 4-NITROPHENYL HEXYLPHOSPHONATE
分子名称: Esterase, butoxy(hexyl)phosphinic acid
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2019-09-30
公開日2021-01-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Tuning the Properties of Natural Promiscuous Enzymes by Engineering Their Nano-environment.
Acs Nano, 14, 2020
2OG8
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BU of 2og8 by Molmil
crystal structure of aminoquinazoline 36 bound to Lck
分子名称: N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK
著者Huang, X.
登録日2007-01-05
公開日2007-02-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
3FZW
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BU of 3fzw by Molmil
Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin
分子名称: EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ...
著者Caaveiro, J.M.M, Ringe, D, Petsko, G.A.
登録日2009-01-26
公開日2009-06-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Hydrogen bond coupling in the ketosteroid isomerase active site.
Biochemistry, 48, 2009
7JGY
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BU of 7jgy by Molmil
Solution NMR structure of protonectin, a peptide from wasp
分子名称: Protonectin peptide ILE-LEU-GLY-THR-ILE-LEU-GLY-LEU-LEU-LYS-GLY-LEU-NH2
著者Muller, J.A.I, Craik, D.J, Koehbach, J.
登録日2020-07-20
公開日2020-12-16
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Antimicrobial and Anticancer Properties of Synthetic Peptides Derived from the Wasp Parachartergus fraternus.
Chembiochem, 22, 2021
7JHF
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BU of 7jhf by Molmil
Solution NMR structure of protonectin-F, a derived peptide from wasp
分子名称: Protonectin-F derived peptide ILE-PHE-GLY-THR-ILE-LEU-GLY-PHE-LEU-LYS-GLY-LEU-NH2
著者Muller, J.A.I, Craik, D.J, Koehbach, J.
登録日2020-07-20
公開日2020-12-16
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Antimicrobial and Anticancer Properties of Synthetic Peptides Derived from the Wasp Parachartergus fraternus.
Chembiochem, 22, 2021
7JGX
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BU of 7jgx by Molmil
Solution NMR structure of neuroVAL, a derived peptide from wasp
分子名称: neuroVAL derived peptide ILE-PHE-TRP-LEU-PHE-ARG-GLY-LYS-ALA-ASP-VAL-ALA-LEU-NH2
著者Muller, J.A.I, Craik, D.J, Koehbach, J.
登録日2020-07-20
公開日2020-12-16
最終更新日2024-10-16
実験手法SOLUTION NMR
主引用文献Antimicrobial and Anticancer Properties of Synthetic Peptides Derived from the Wasp Parachartergus fraternus.
Chembiochem, 22, 2021
3DQ0
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BU of 3dq0 by Molmil
Maize cytokinin oxidase/dehydrogenase complexed with N6-(3-methoxy-phenyl)adenine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokinin dehydrogenase 1, ...
著者Kopecny, D, Briozzo, P.
登録日2008-07-09
公開日2009-07-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Characterization and biological activity of novel purine-derived inhibitor of cytokinin oxidase/dehydrogenase and its potential use for in vivo studies
To be Published
3FGH
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BU of 3fgh by Molmil
Human mitochondrial transcription factor A box B
分子名称: CADMIUM ION, CHLORIDE ION, SODIUM ION, ...
著者Gangelhoff, T.A, Mungalachetty, P, Nix, J, Churchill, M.E.A.
登録日2008-12-06
公開日2009-04-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structural analysis and DNA binding of the HMG domains of the human mitochondrial transcription factor A
Nucleic Acids Res., 37, 2009
3OKJ
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BU of 3okj by Molmil
Alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition
分子名称: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide, Proteasome component C1, Proteasome component C11, ...
著者Groll, M, Poynor, M, Gallastegui, P, Stein, M, Schmidt, B, Kloetzel, P.M, Huber, R.
登録日2010-08-25
公開日2011-06-08
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Elucidation of the alpha-keto-aldehyde binding mechanism: a lead structure motif for proteasome inhibition
Angew.Chem.Int.Ed.Engl., 50, 2011
1GKA
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BU of 1gka by Molmil
The molecular basis of the coloration mechanism in lobster shell. beta-crustacyanin at 3.2 A resolution
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ASTAXANTHIN, ...
著者Cianci, M, Rizkallah, P.J, Olczak, A, Raftery, J, Chayen, N.E, Zagalsky, P.F, Helliwell, J.R.
登録日2001-08-10
公開日2002-08-08
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.23 Å)
主引用文献The Molecular Basis of the Coloration Mechanism in Lobster Shell: Beta -Crustacyanin at 3.2-A Resolution
Proc.Natl.Acad.Sci.USA, 99, 2002
5W4W
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BU of 5w4w by Molmil
Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors
分子名称: 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Casein kinase I isoform delta, SULFATE ION
著者Liu, S.
登録日2017-06-13
公開日2017-06-28
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors.
ACS Chem Neurosci, 8, 2017
6I8F
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BU of 6i8f by Molmil
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO
分子名称: DI(HYDROXYETHYL)ETHER, EH1AB1, GLYCEROL, ...
著者Cea-Rama, I, Sanz-Aparicio, J.
登録日2018-11-20
公開日2019-11-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Genetically engineered proteins with two active sites for enhanced biocatalysis and synergistic chemo- and biocatalysis
Nat Catal, 3, 2020
4R62
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BU of 4r62 by Molmil
Structure of Rad6~Ub
分子名称: ACETATE ION, Ubiquitin-40S ribosomal protein S27a, Ubiquitin-conjugating enzyme E2 2
著者Kumar, P, Wolberger, C.
登録日2014-08-22
公開日2015-09-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Role of a non-canonical surface of Rad6 in ubiquitin conjugating activity.
Nucleic Acids Res., 43, 2015
5HHZ
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BU of 5hhz by Molmil
Crystal structure of maize cytokinin oxidase/dehydrogenase 4 (ZmCKO4) in complex with 6-(3-methylpyrrol-1-yl)-9H-purine
分子名称: 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine, Cytokinin dehydrogenase 4, FLAVIN-ADENINE DINUCLEOTIDE
著者Kopecny, D, Briozzo, P.
登録日2016-01-11
公開日2016-05-04
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Cytokinin metabolism in maize: Novel evidence of cytokinin abundance, interconversions and formation of a new trans-zeatin metabolic product with a weak anticytokinin activity.
Plant Sci., 247, 2016

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