2026-10-31_00000531|ligand|29MF

Inhibitor of GTP-Bound KRASG12C; X-ray diffraction 1.95Å

Protein #1 187 residues (84% resolved)

Raw Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1J24

InChI=1S/C38H38F5N5O4/c1-20-45-34-29(47(20)2)19-26(38(41,42)43)32-25-6-5-14-48-30(18-21(35(25)48)12-15-52-37(32)34)36(50)22-16-27(39)33(28(40)17-22)46-31(49)7-4-13-44-23-8-10-24(51-3)11-9-23/h5-6,14,16-19,23-24,44H,4,7-13,15H2,1-3H3,(H,46,49)/t23-,24-

InChI=1S/C38H38F5N5O4/c1-20-45-34-29(47(20)2)19-26(38(41,42)43)32-25-6-5-14-48-30(18-21(35(25)48)12-15-52-37(32)34)36(50)22-16-27(39)33(28(40)17-22)46-31(49)7-4-13-44-23-8-10-24(51-3)11-9-23/h5-6,14,16-19,23-24,44H,4,7-13,15H2,1-3H3,(H,46,49)/t23-,24-

SMILES: Cc1nc2c(n1C)cc(c-3c2OCCc4cc(n5c4c3ccc5)C(=O)c6cc(c(c(c6)F)NC(=O)CCCNC7CCC(CC7)OC)F)C(F)(F)F

Cc1nc2c(n1C)cc(c-3c2OCCc4cc(n5c4c3ccc5)C(=O)c6cc(c(c(c6)F)NC(=O)CCCNC7CCC(CC7)OC)F)C(F)(F)F

Non polymer #3 GCP

InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

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

Reference