2026-09-19_00000181|ligand|9U3Z

GDP-bound KRAS G12D in complex with D5543; X-ray diffraction 2.60Å

Protein #1 169 residues (100% resolved)

Raw Sequence ...

MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRQYRLK

Canonical Sequence ...

MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRQYRLK

Non polymer #2 A1ENW

InChI=1S/C31H30ClF2N7OS/c32-22-9-20-27(26(34)25(22)19-3-1-4-23-24(19)21(11-35)28(36)43-23)38-30(39-29(20)40-13-17-5-6-18(14-40)37-17)42-15-31-7-2-8-41(31)12-16(33)10-31/h1,3-4,9,16-18,37H,2,5-8,10,12-15,36H2/t16-,17-,18+,31+/m1/s1

InChI=1S/C31H30ClF2N7OS/c32-22-9-20-27(26(34)25(22)19-3-1-4-23-24(19)21(11-35)28(36)43-23)38-30(39-29(20)40-13-17-5-6-18(14-40)37-17)42-15-31-7-2-8-41(31)12-16(33)10-31/h1,3-4,9,16-18,37H,2,5-8,10,12-15,36H2/t16-,17-,18+,31+/m1/s1

SMILES: c1cc(c2c(c1)sc(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl

c1cc(c2c(c1)sc(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)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