2025-04-26_00000187|ligand|9GBJ

KRAS G12D in complex with covalent inhibitor; X-ray diffraction 1.71Å

Protein #1 170 residues (99% resolved)

Raw Sequence ...

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1IJ7

InChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1

InChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1

SMILES: C[C@@H]([C@@H]1CCCN1C)Oc2cc(nc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CC[C@@H](C6)NC(=O)NC7(CC7)COC

C[C@@H]([C@@H]1CCCN1C)Oc2cc(nc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CC[C@@H](C6)NC(=O)NC7(CC7)COC

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