2026-04-18_00000263|ligand|9TBR

From KRASG12D to pan-KRAS inhibitors; X-ray diffraction 1.65Å

Protein #1 187 residues (91% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MGSSHHHHHHSSGLVPRGSTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1JU6

InChI=1S/C33H34F3N5O2/c1-32-9-7-21(39-32)16-40(17-32)30-25-13-26(35)27(24-12-22(42)11-19-5-2-3-6-23(19)24)28(36)29(25)37-31(38-30)43-18-33-8-4-10-41(33)15-20(34)14-33/h2-3,5-6,11-13,20-21,39,42H,4,7-10,14-18H2,1H3/t20-,21-,32+,33+/m1/s1

InChI=1S/C33H34F3N5O2/c1-32-9-7-21(39-32)16-40(17-32)30-25-13-26(35)27(24-12-22(42)11-19-5-2-3-6-23(19)24)28(36)29(25)37-31(38-30)43-18-33-8-4-10-41(33)15-20(34)14-33/h2-3,5-6,11-13,20-21,39,42H,4,7-10,14-18H2,1H3/t20-,21-,32+,33+/m1/s1

SMILES: C[C@@]12CC[C@@H](N1)CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7cccc8)O)F

C[C@@]12CC[C@@H](N1)CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7cccc8)O)F

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