2026-08-22_00000436|ligand|9WD3

Crystal structure of HPK1 kinase in complex with a potent and selective inhibitor with in vivo efficacy; X-ray diffraction 3.22Å

Protein #1 299 residues (96% resolved)

Raw Sequence ...

GPDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLAFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGP

Canonical Sequence ...

Non polymer #2 A1EVW

InChI=1S/C30H29N5O3/c1-30(2)21-15-18(34-11-13-38-14-12-34)6-7-23(21)33-27-22(30)16-20(19-8-9-31-29(36)26(19)27)24-17-32-28-25(37-3)5-4-10-35(24)28/h4-10,15-17,33H,11-14H2,1-3H3,(H,31,36)

SMILES: CC1(c2cc(ccc2Nc3c1cc(c4c3C(=O)NC=C4)c5cnc6n5cccc6OC)N7CCOCC7)C

CC1(c2cc(ccc2Nc3c1cc(c4c3C(=O)NC=C4)c5cnc6n5cccc6OC)N7CCOCC7)C

Reference