2026-04-18_00000266|ligand|9TC2

From KRASG12D to pan-KRAS inhibitors; X-ray diffraction 1.30Å

Protein #1 189 residues (90% resolved)

Raw Sequence ...

MGSSHHHHHHSSGLVPRGSHMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET(CSO)LLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MGSSHHHHHHSSGLVPRGSHMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1JU3

InChI=1S/C32H33ClF3N5O3/c1-31(43)15-37-7-9-40(16-31)29-22-12-24(35)26(21-11-20(42)10-18-4-2-5-23(33)25(18)21)27(36)28(22)38-30(39-29)44-17-32-6-3-8-41(32)14-19(34)13-32/h2,4-5,10-12,19,37,42-43H,3,6-9,13-17H2,1H3/t19-,31-,32+/m1/s1

InChI=1S/C32H33ClF3N5O3/c1-31(43)15-37-7-9-40(16-31)29-22-12-24(35)26(21-11-20(42)10-18-4-2-5-23(33)25(18)21)27(36)28(22)38-30(39-29)44-17-32-6-3-8-41(32)14-19(34)13-32/h2,4-5,10-12,19,37,42-43H,3,6-9,13-17H2,1H3/t19-,31-,32+/m1/s1

SMILES: C[C@]1(CNCCN(C1)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(ccc7)Cl)O)F)O

C[C@]1(CNCCN(C1)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(ccc7)Cl)O)F)O

Non polymer #3 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

Non polymer #4 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #5 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 #6 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Reference