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Structure paper

TitleStructure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 5121-5136, Year 2015
Publish dateMay 21, 2015 (structure data deposition date)
AuthorsCrawford, J.J. / Lee, W. / Aliagas, I. / Mathieu, S. / Hoeflich, K.P. / Zhou, W. / Wang, W. / Rouge, L. / Murray, L. / La, H. ...Crawford, J.J. / Lee, W. / Aliagas, I. / Mathieu, S. / Hoeflich, K.P. / Zhou, W. / Wang, W. / Rouge, L. / Murray, L. / La, H. / Liu, N. / Fan, P.W. / Cheong, J. / Heise, C.E. / Ramaswamy, S. / Mintzer, R. / Liu, Y. / Chao, Q. / Rudolph, J.
External linksJ. Med. Chem. / PubMed:26030457
MethodsX-ray diffraction
Resolution2.15 - 2.903 Å
Structure data

PDB-4zy4:
Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4zy5:
Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-4zy6:
Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5bms:
Crystal structure of P21-activated kinase 4 in complex with an inhibitor compound 29
Method: X-RAY DIFFRACTION / Resolution: 2.903 Å

Chemicals

ChemComp-4T3:
2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

ChemComp-SO4:
SULFATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-4T5:
N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

ChemComp-4T6:
N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / Inhibitor / Complex / TRANSFERASE-TRANSFERASE INHIBITOR complex / PAK1

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