2025-07-26_00000336|ligand|9USB

GppNHp-bound KRAS G12D in complex with MCB-294; X-ray diffraction 2.35Å

Protein #1 175 residues (97% resolved)

Raw Sequence ...

GAGAGAMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GAGAGAMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1EN3

InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1

InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1

SMILES: C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O

C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O

Non polymer #3 GNP

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1

SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(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)O[P@@](=O)(NP(=O)(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

Biounit #3 monomer

Reference