2025-11-01_00000309|ligand|9NZM

Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GMPPNP and Covalently Bound to an Adduct of {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2Z)-2-fluoro-3-(pyridin-2-yl)prop-2-enoyl]piperazin-2-yl}acetonitrile; X-ray diffraction 1.59Å
Protein #1 172 residues (95% resolved)

GAGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

GAGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1B7P

InChI=1S/C37H40ClFN8O2/c1-44-17-6-10-28(44)24-49-37-42-32-23-45(33-12-5-8-25-7-4-11-30(38)34(25)33)18-14-29(32)35(43-37)46-19-20-47(27(22-46)13-15-40)36(48)31(39)21-26-9-2-3-16-41-26/h2-5,7-9,11-12,16,27-28,31H,6,10,13-14,17-24H2,1H3/t27-,28-,31+/m0/s1

CN1CCC[C@H]1COc2nc3c(c(n2)N4CCN([C@H](C4)CC#N)C(=O)[C@@H](Cc5ccccn5)F)CCN(C3)c6cccc7c6c(ccc7)Cl
Non polymer #3 GNP

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(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