2026-09-05_00000024|ligand|12FG

KRAS G12V in complex with GDP and a macrocyclic inhibitor (Compound 12).; X-ray diffraction 1.43Å

Protein #1 171 residues (97% resolved)

Raw Sequence ...

GPMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GPMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1DBZ

InChI=1S/C37H42F2N6O4/c1-21-9-12-37(13-10-28(37)44(21)3)20-49-34-41-32-26-18-40-31(30(32)39)25-17-23(46)16-22-7-8-27(38)24(29(22)25)6-4-15-48-35(47)43-36(2)11-5-14-45(19-36)33(26)42-34/h7-8,16-18,21,28,46H,4-6,9-15,19-20H2,1-3H3,(H,43,47)/t21-,28-,36-,37+/m1/s1

InChI=1S/C37H42F2N6O4/c1-21-9-12-37(13-10-28(37)44(21)3)20-49-34-41-32-26-18-40-31(30(32)39)25-17-23(46)16-22-7-8-27(38)24(29(22)25)6-4-15-48-35(47)43-36(2)11-5-14-45(19-36)33(26)42-34/h7-8,16-18,21,28,46H,4-6,9-15,19-20H2,1-3H3,(H,43,47)/t21-,28-,36-,37+/m1/s1

SMILES: C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)N[C@@]8(CCC[N@@](C8)c5n3)C)O

C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)N[C@@]8(CCC[N@@](C8)c5n3)C)O

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

SMILES: 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

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

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Reference