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Structure paper

TitleDiscovery of a potent and highly selective transforming growth factor beta receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)
Journal, issue, pagesBioorg. Med. Chem., Vol. 24, Page 4206-4217, Year 2016
Publish dateApr 19, 2016 (structure data deposition date)
AuthorsMuraoka, T. / Ide, M. / Morikami, K. / Irie, M. / Nakamura, M. / Miura, T. / Kamikawa, T. / Nishihara, M. / Kashiwagi, H.
External linksBioorg. Med. Chem. / PubMed:27448772
MethodsX-ray diffraction
Resolution2 - 3.101 Å
Structure data

PDB-5jga:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 11c
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5jgb:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 10
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-5jgd:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12
Method: X-RAY DIFFRACTION / Resolution: 3.101 Å

Chemicals

ChemComp-6KC:
N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

ChemComp-HOH:
WATER

ChemComp-6JV:
N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

ChemComp-6KD:
N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Transferase-Transferase inhibitor complex / TAK1-TAB1 kinase

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