2025-03-08_00000355|ligand|9KPM

Crystal structure of KRAS-G12C in complex with compound 16 (JAB-16); X-ray diffraction 1.41Å
Protein #1 184 residues (92% resolved)

MGHHHHHHENLYFQSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

MGHHHHHHENLYFQSMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1L6C

InChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3

Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C
Non polymer #3 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 #4 MG

InChI=1S/Mg/q+2

[Mg+2]
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Reference