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Structure paper

TitleStructure-guided development of covalent TAK1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 25, Page 838-846, Year 2017
Publish dateOct 13, 2015 (structure data deposition date)
AuthorsTan, L. / Gurbani, D. / Weisberg, E.L. / Hunter, J.C. / Li, L. / Jones, D.S. / Ficarro, S.B. / Mowafy, S. / Tam, C.P. / Rao, S. ...Tan, L. / Gurbani, D. / Weisberg, E.L. / Hunter, J.C. / Li, L. / Jones, D.S. / Ficarro, S.B. / Mowafy, S. / Tam, C.P. / Rao, S. / Du, G. / Griffin, J.D. / Sorger, P.K. / Marto, J.A. / Westover, K.D. / Gray, N.S.
External linksBioorg. Med. Chem. / PubMed:28011204
MethodsX-ray diffraction
Resolution2.11 - 2.7515 Å
Structure data

PDB-5e7r:
Crystal structure of TL10-81 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-5j7s:
Crystal structure of SM1-71 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.368 Å

PDB-5j8i:
Crystal structure of TL11-113 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.404 Å

PDB-5j9l:
Crystal structure of CPT1691 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.7515 Å

PDB-5jh6:
Crystal structure of TL10-92 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.365 Å

PDB-5jk3:
Crystal structure of TL11-128 bound to TAK1-TAB1
Method: X-RAY DIFFRACTION / Resolution: 2.371 Å

Chemicals

ChemComp-5KW:
2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide

ChemComp-HOH:
WATER

ChemComp-6H3:
N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide

ChemComp-6H4:
N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide

ChemComp-6HF:
N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide

ChemComp-T92:
2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate

ChemComp-6L4:
~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 / TRANSFERASE-TRANSFERASE inhibitor complex / Mitogen activated protein kinase kinase kinase 7 / TGF-beta activated Kinase 1 and MAP3K7-binding protein 1 chimera / Serine/threonine kinase which act as essential component of the MAP kinase signal transduction pathway

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