2026-08-08_00000012|ligand|12LB

Crystal structure of human KRAS G12C covalently bound to 1,4-dimethyl-pyrazol-5-yl piperidine compound 5; X-ray diffraction 1.26Å
Protein #1 184 residues (92% resolved)

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1DI6

InChI=1S/C25H35F3N8O/c1-4-22(37)35-11-9-33(10-12-35)19-15-36(16-19)21-13-20(30-24(31-21)25(26,27)28)34-7-5-18(6-8-34)23-17(2)14-29-32(23)3/h13-14,18-19H,4-12,15-16H2,1-3H3

CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(cnn5C)C
Non polymer #3 EDO

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

C(CO)O
Non polymer #4 GDP

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
Non polymer #5 MG

InChI=1S/Mg/q+2

[Mg+2]
Download coordinates
Reference