2026-02-28_00000001|ligand|10JT

CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one; X-ray diffraction 1.49Å
Protein #1 172 residues (98% resolved)

GAGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

GAGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1C5K

InChI=1S/C40H39F3N8O2/c1-4-28-31(42)11-9-25-7-5-8-29(34(25)28)36-35(43)37-30(21-46-36)38(48-39(47-37)53-23-40-14-6-17-50(40)22-26(41)19-40)49(3)32-13-18-51(24(32)2)33(52)12-10-27-20-44-15-16-45-27/h1,5,7-9,11,15-16,20-21,24,26,32H,6,10,12-14,17-19,22-23H2,2-3H3/t24-,26-,32-,40+/m1/s1

C[C@@H]1[C@@H](CCN1C(=O)CCc2cnccn2)N(C)c3c4cnc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cccc8c7c(c(cc8)F)C#C
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
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
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Reference