2026-04-18_00000268|ligand|9TC6

From KRASG12D to pan-KRAS inhibitors; X-ray diffraction 1.63Å

Protein #1 187 residues (91% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MGSSHHHHHHSSGLVPRGSTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1JU2

InChI=1S/C37H38F3N5O3/c1-5-21-8-6-9-22-12-24(46)13-25(29(21)22)30-27(39)14-26-32(31(30)40)41-34(48-20-37-10-7-11-45(37)17-23(38)15-37)42-33(26)44-18-35(2)16-28(47-4)36(3,19-44)43-35/h1,6,8-9,12-14,23,28,43,46H,7,10-11,15-20H2,2-4H3/p+2/t23-,28-,35+,36+,37+/m1/s1

InChI=1S/C37H38F3N5O3/c1-5-21-8-6-9-22-12-24(46)13-25(29(21)22)30-27(39)14-26-32(31(30)40)41-34(48-20-37-10-7-11-45(37)17-23(38)15-37)42-33(26)44-18-35(2)16-28(47-4)36(3,19-44)43-35/h1,6,8-9,12-14,23,28,43,46H,7,10-11,15-20H2,2-4H3/p+2/t23-,28-,35+,36+,37+/m1/s1

SMILES: C[C@@]12C[C@H]([C@@]([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCC[NH+]5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC

C[C@@]12C[C@H]([C@@]([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCC[NH+]5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC

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