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TitleDesign, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 5028-5037, Year 2015
Publish dateMar 19, 2015 (structure data deposition date)
AuthorsGreen, J. / Cao, J. / Bandarage, U.K. / Gao, H. / Court, J. / Marhefka, C. / Jacobs, M. / Taslimi, P. / Newsome, D. / Nakayama, T. ...Green, J. / Cao, J. / Bandarage, U.K. / Gao, H. / Court, J. / Marhefka, C. / Jacobs, M. / Taslimi, P. / Newsome, D. / Nakayama, T. / Shah, S. / Rodems, S.
External linksJ. Med. Chem. / PubMed:26039570
MethodsX-ray diffraction
Resolution2.95 - 3.4 Å
Structure data

PDB-4yvc:
ROCK 1 bound to thiazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-4yve:
ROCK 1 bound to methoxyphenyl thiazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.4 Å

PDB-5bml:
ROCK 1 bound to a pyridine thiazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

Chemicals

ChemComp-4KH:
2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide

ChemComp-HOH:
WATER

ChemComp-4KK:
2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide

ChemComp-4TW:
N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / dimer / dimerization / myosin / TRANSFERASE-TRANSFERASE INHIBITOR complex

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