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TitleIdentification of a p21-activated kinase 1 (PAK1) inhibitor with 10-fold selectivity against PAK2.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 127, Page 130307-130307, Year 2025
Publish dateAug 13, 2024 (structure data deposition date)
AuthorsJohns, D.M. / Olejniczak, J. / Babbar, A. / Boone, C.D. / Cakici, O. / Cheng, M. / Cheng, Q.Q. / Dementiev, A. / Eick, M. / Ferdyan, N. ...Johns, D.M. / Olejniczak, J. / Babbar, A. / Boone, C.D. / Cakici, O. / Cheng, M. / Cheng, Q.Q. / Dementiev, A. / Eick, M. / Ferdyan, N. / Fontano, E. / Forman, A. / Kozlowski, R. / Lee, S.W. / Mehta, S. / Mowery, K. / Murray, B. / Nguyen, V. / Olland, A. / Phan, K.B. / Rivera, L. / Sabat, M. / Sprengeler, P. / Srinivasan, K. / Sun, Z. / Suto, R.K. / Wilkinson, T. / Wang, C. / Yu, N. / Xu, M. / Goel, V. / Hirst, G. / Reich, S.
External linksBioorg. Med. Chem. Lett. / PubMed:40516764
MethodsX-ray diffraction
Resolution1.84 - 2.468 Å
Structure data

PDB-9d4v:
Structure of PAK1 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-9d4w:
Structure of PAK1 in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.218 Å

PDB-9d4x:
Structure of PAK1 in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.847 Å

PDB-9d4y:
Structure of PAK1 in complex with compound 31
Method: X-RAY DIFFRACTION / Resolution: 1.847 Å

PDB-9d50:
Structure of PAK1 in complex with compound 24
Method: X-RAY DIFFRACTION / Resolution: 1.898 Å

PDB-9d51:
Structure of PAK2 in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-9d52:
Structure of PAK4 in complex with compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.449 Å

PDB-9d53:
PAK4 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.468 Å

Chemicals

PDB-1a2p:
BARNASE WILDTYPE STRUCTURE AT 1.5 ANGSTROMS RESOLUTION

ChemComp-HOH:
WATER

PDB-1a2q:
SUBTILISIN BPN' MUTANT 7186

PDB-1a2s:
THE SOLUTION NMR STRUCTURE OF OXIDIZED CYTOCHROME C6 FROM THE GREEN ALGA MONORAPHIDIUM BRAUNII, MINIMIZED AVERAGE STRUCTURE

PDB-1a2t:
STAPHYLOCOCCAL NUCLEASE, B-MERCAPTOETHANOL DISULFIDE TO V23C VARIANT

PDB-1a2r:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Serine/threonine-protein kinase / inhibitor

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