2025-11-29_00000170|ligand|9P44

Crystal structure of KRAS-G12D (GDP-bound) in complex with BBO-11818; X-ray diffraction 1.70Å

Protein #1 170 residues (100% resolved)

Raw Sequence ...

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1CG4

InChI=1S/C34H33F6N7O3S/c1-3-47(18-7-10-45(15-18)32(48)49-2)30-20-11-22(34(38,39)40)25(19-5-6-23(36)28-24(19)21(13-41)29(42)51-28)26(37)27(20)43-31(44-30)50-16-33-8-4-9-46(33)14-17(35)12-33/h5-6,11,17-18H,3-4,7-10,12,14-16,42H2,1-2H3/t17-,18+,33+/m1/s1

InChI=1S/C34H33F6N7O3S/c1-3-47(18-7-10-45(15-18)32(48)49-2)30-20-11-22(34(38,39)40)25(19-5-6-23(36)28-24(19)21(13-41)29(42)51-28)26(37)27(20)43-31(44-30)50-16-33-8-4-9-46(33)14-17(35)12-33/h5-6,11,17-18H,3-4,7-10,12,14-16,42H2,1-2H3/t17-,18+,33+/m1/s1

SMILES: CCN(c1c2cc(c(c(c2nc(n1)OC[C@@]34CCCN3C[C@@H](C4)F)F)c5ccc(c6c5c(c(s6)N)C#N)F)C(F)(F)F)[C@H]7CCN(C7)C(=O)OC

CCN(c1c2cc(c(c(c2nc(n1)OC[C@@]34CCCN3C[C@@H](C4)F)F)c5ccc(c6c5c(c(s6)N)C#N)F)C(F)(F)F)[C@H]7CCN(C7)C(=O)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

Biounit #2 monomer

Reference