2024-12-14_00000393|ligand|9CZX

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21; X-ray diffraction 1.46Å
Protein #1 309 residues (94% resolved)

GSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE

GSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEE
Non polymer #2 A1A1B

InChI=1S/C26H32N8O/c1-4-19(27)24-18-14-33(26(35)17(18)13-23(29-24)32-12-6-7-15(32)2)21-9-5-8-20(28-21)25-31-30-22-11-10-16(3)34(22)25/h5,8-9,13,15-16,19H,4,6-7,10-12,14,27H2,1-3H3/t15-,16+,19-/m1/s1

CC[C@H](c1c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5[C@H](CC6)C)N
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
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Reference