2026-08-08_00000010|ligand|12KZ

Crystal structure of human KRAS G12C covalently bound to thiazol-2-yl piperidine compound 3; X-ray diffraction 1.45Å
Protein #1 184 residues (92% resolved)

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1DI3

InChI=1S/C23H30F3N7OS/c1-2-20(34)32-10-8-30(9-11-32)17-14-33(15-17)19-13-18(28-22(29-19)23(24,25)26)31-6-3-16(4-7-31)21-27-5-12-35-21/h5,12-13,16-17H,2-4,6-11,14-15H2,1H3

CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5nccs5
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]
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Reference