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TitleIdentification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 11074-11100, Year 2018
Publish dateJul 31, 2018 (structure data deposition date)
AuthorsHobson, A.D. / Judge, R.A. / Aguirre, A.L. / Brown, B.S. / Cui, Y. / Ding, P. / Dominguez, E. / DiGiammarino, E. / Egan, D.A. / Freiberg, G.M. ...Hobson, A.D. / Judge, R.A. / Aguirre, A.L. / Brown, B.S. / Cui, Y. / Ding, P. / Dominguez, E. / DiGiammarino, E. / Egan, D.A. / Freiberg, G.M. / Gopalakrishnan, S.M. / Harris, C.M. / Honore, M.P. / Kage, K.L. / Kapecki, N.J. / Ling, C. / Ma, J. / Mack, H. / Mamo, M. / Maurus, S. / McRae, B. / Moore, N.S. / Mueller, B.K. / Mueller, R. / Namovic, M.T. / Patel, K. / Pratt, S.D. / Putman, C.B. / Queeney, K.L. / Sarris, K.K. / Schaffter, L.M. / Stoll, V.S. / Vasudevan, A. / Wang, L. / Wirthl, W. / Yach, K.
External linksJ. Med. Chem. / PubMed:30384606
MethodsX-ray diffraction
Resolution1.88 - 2.96 Å
Structure data

PDB-6e99:
Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6e9l:
Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-6e9w:
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.96 Å

PDB-6ed6:
Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.86 Å

Chemicals

ChemComp-J0G:
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-J0P:
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide

ChemComp-SO4:
SULFATE ION

Source
  • bos taurus (cattle)
  • homo sapiens (human)
KeywordsTRANSFERASE / Protein Kinase A / kinase / TRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR complex / Rock1 / Rock 2

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