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Structure paper

TitleStructure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 265-285, Year 2018
Publish dateJun 27, 2017 (structure data deposition date)
AuthorsHao, C. / Zhao, F. / Song, H. / Guo, J. / Li, X. / Jiang, X. / Huan, R. / Song, S. / Zhang, Q. / Wang, R. ...Hao, C. / Zhao, F. / Song, H. / Guo, J. / Li, X. / Jiang, X. / Huan, R. / Song, S. / Zhang, Q. / Wang, R. / Wang, K. / Pang, Y. / Liu, T. / Lu, T. / Huang, W. / Wang, J. / Lin, B. / He, Z. / Li, H. / Li, F. / Zhao, D. / Cheng, M.
External linksJ. Med. Chem. / PubMed:29190083
MethodsX-ray diffraction
Resolution1.847 - 2.655 Å
Structure data

PDB-5xva:
Crystal Structure of PAK4 in complex with inhibitor CZH216
Method: X-RAY DIFFRACTION / Resolution: 1.847 Å

PDB-5xvf:
Crystal Structure of PAK4 in complex with inhibitor CZH062
Method: X-RAY DIFFRACTION / Resolution: 2.655 Å

PDB-5xvg:
Crystal Structure of PAK4 in complex with inhibitor CZH226
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-8FU:
[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

ChemComp-EOH:
ETHANOL

ChemComp-HOH:
WATER

ChemComp-8FR:
2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine

ChemComp-8FX:
[6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ATP binding pocket

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