2026-09-19_00000185|ligand|9U45

GDP-bound KRAS G12D in complex with 6029; X-ray diffraction 1.36Å

Protein #1 169 residues (100% resolved)

Raw Sequence ...

MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVDDAFYTLVREIRQYRLK

Canonical Sequence ...

MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVDDAFYTLVREIRQYRLK

Non polymer #2 A1EN2

InChI=1S/C34H35ClFN7OSe/c35-24-7-22-29(28(36)27(24)21-2-1-3-25-26(21)23(12-37)30(38)45-25)41-32(42-31(22)43-13-19-4-5-20(14-43)40-19)44-16-33-8-17-6-18(9-33)11-34(39,10-17)15-33/h1-3,7,17-20,40H,4-6,8-11,13-16,38-39H2/t17-,18-,19-,20-,33-,34+/m0/s1

InChI=1S/C34H35ClFN7OSe/c35-24-7-22-29(28(36)27(24)21-2-1-3-25-26(21)23(12-37)30(38)45-25)41-32(42-31(22)43-13-19-4-5-20(14-43)40-19)44-16-33-8-17-6-18(9-33)11-34(39,10-17)15-33/h1-3,7,17-20,40H,4-6,8-11,13-16,38-39H2/t17-,18-,19-,20-,33-,34+/m0/s1

SMILES: c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OCC78C[C@H]9C[C@@H](C7)CC(C9)(C8)N)Cl

c1cc(c2c(c1)[se]c(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OCC78C[C@H]9C[C@@H](C7)CC(C9)(C8)N)Cl

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