2025-02-22_00000374|ligand|9E9I

Crystal Structure of human KRAS G12C covalently bound to nopinone-derived naphthol compound 21; X-ray diffraction 1.18Å
Protein #1 184 residues (91% resolved)

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

MKHHHHHHHLVPRGSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1BH5

InChI=1S/C31H34FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h5-8,11,14,19,24,36H,4,9-10,12-13,15-17H2,1-3H3/t19-,24-/m0/s1

CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)[C@@H]5C[C@H](C4)C5(C)C)c6cc(cc7c6cccc7)O)F
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