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Structure paper

TitleDevelopment of a Method for Converting a TAK1 Type I Inhibitor into a Type II or c-Helix-Out Inhibitor by Structure-Based Drug Design (SBDD)
Journal, issue, pagesChem. Pharm. Bull., Vol. 64, Page 1622-1629, Year 2016
Publish dateJun 29, 2016 (structure data deposition date)
AuthorsMuraoka, T. / Ide, M. / Irie, M. / Morikami, K. / Miura, T. / Nishihara, M. / Kashiwagi, H.
External linksChem. Pharm. Bull. / PubMed:27803473
MethodsX-ray diffraction
Resolution2.61 - 2.89 Å
Structure data

PDB-5gjd:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 2
Method: X-RAY DIFFRACTION / Resolution: 2.79 Å

PDB-5gjf:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 3
Method: X-RAY DIFFRACTION / Resolution: 2.89 Å

PDB-5gjg:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 4
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-6V3:
1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea

ChemComp-HOH:
WATER

ChemComp-6V4:
N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(3-phenylureido)phenyl)thiazole-4-carboxamide

ChemComp-6V5:
N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide

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

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