2025-07-19_00000229|ligand|9QQ1

KRAS-G12D(1-169) - GDP IN covalent COMPLEX with compound (3S,4R)-8; X-ray diffraction 1.30Å
Protein #1 170 residues (98% resolved)

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2 A1I9F

InChI=1S/C44H47F3N6O6/c1-3-31-34(46)8-5-26-15-30(54)16-32(36(26)31)38-37(47)39-33(20-48-38)40(50-42(49-39)59-24-44-11-4-12-52(44)21-27(45)18-44)51-22-28-6-7-29(23-51)53(28)35(55)19-43(2,41(56)57)17-25-9-13-58-14-10-25/h1,5,8,15-16,20,25,27-29,54H,4,6-7,9-14,17-19,21-24H2,2H3,(H,56,57)/t27-,28-,29+,43+,44+/m1/s1

C[C@](CC1CCOCC1)(CC(=O)N2[C@@H]3CC[C@H]2CN(C3)c4c5cnc(c(c5nc(n4)OC[C@@]67CCCN6C[C@@H](C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O)C(=O)O
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

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

[Mg+2]
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Reference