2024-12-14_00000394|ligand|9D00

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53; X-ray diffraction 1.95Å
Protein #1 309 residues (92% resolved)

GSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE

GSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE
Non polymer #2 A1A1A

InChI=1S/C22H26N6O2/c1-5-18(23)15-9-14(30-4)10-16-17(15)11-27(22(16)29)20-8-6-7-19(25-20)21-26-24-12-28(21)13(2)3/h6-10,12-13,18H,5,11,23H2,1-4H3/t18-/m1/s1

CC[C@H](c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
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Reference