2026-09-05_00000023|ligand|12FF

KRAS G12V in complex with GDP and a macrocyclic inhibitor (Compound 20).; X-ray diffraction 2.10Å

Protein #1 171 residues (98% resolved)

Raw Sequence ...

GPMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GPMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1DB0

InChI=1S/C34H39F2N7O3/c1-33-11-4-13-42(19-33)30-24-9-8-23(27-21(6-2-3-15-45-32(44)40-33)7-10-26-25(27)17-37-41-26)28(36)29(24)38-31(39-30)46-20-34-12-5-14-43(34)18-22(35)16-34/h7-10,17,22H,2-6,11-16,18-20H2,1H3,(H,37,41)(H,40,44)/t22-,33-,34+/m1/s1

InChI=1S/C34H39F2N7O3/c1-33-11-4-13-42(19-33)30-24-9-8-23(27-21(6-2-3-15-45-32(44)40-33)7-10-26-25(27)17-37-41-26)28(36)29(24)38-31(39-30)46-20-34-12-5-14-43(34)18-22(35)16-34/h7-10,17,22H,2-6,11-16,18-20H2,1H3,(H,37,41)(H,40,44)/t22-,33-,34+/m1/s1

SMILES: C[C@@]12CCCN(C1)c3c4ccc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2

C[C@@]12CCCN(C1)c3c4ccc(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)-c7c(ccc8c7cn[nH]8)CCCCOC(=O)N2

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+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

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 #5 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference