2024-09-28_00000202|ligand|9BJ1

Crystal structure of inhibitor GNE-6893 bound to HPK1; X-ray diffraction 2.18Å
Protein #1 311 residues (94% resolved)

MHHHHHHGENLYFQGSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS

MHHHHHHGENLYFQGSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNGNS
Non polymer #2 A1APQ

InChI=1S/C23H23N5O4/c1-25-21(30)18-17(19(24)29)26-20-16-9-12(5-6-23(32)7-8-27(2)22(23)31)3-4-15(16)13-10-14(11-13)28(18)20/h3-4,9,13-14,32H,7-8,10-11H2,1-2H3,(H2,24,29)(H,25,30)/t13-,14+,23-/m0/s1

CNC(=O)c1c(nc-2n1C3CC(C3)c4c2cc(cc4)C#C[C@@]5(CCN(C5=O)C)O)C(=O)N
Non polymer #3 A1APR

InChI=1S/C23H23FN8O/c1-12-16(8-27-10-18(12)25)15-5-13-6-19(28-9-17(13)23(26)22(15)24)29-20-7-14-3-4-31(2)21(33)11-32(14)30-20/h5-10H,3-4,11,25-26H2,1-2H3,(H,28,29,30)

Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(n4)CC(=O)N(CC5)C
Non polymer #4 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #6 MES

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

C1COCC[NH+]1CCS(=O)(=O)[O-]
Non polymer #7 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #8 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
Download coordinates
Reference