2026-10-31_00000532|ligand|29MG

Inhibitor of GTP-Bound KRASG12C; X-ray diffraction 1.42Å

Protein #1 187 residues (90% resolved)

Raw Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1J22

InChI=1S/C37H38F5N5O4/c1-20-44-34-30(46(20)2)19-25(37(40,41)42)32(36(34)51-4)24-7-6-16-47-28(24)13-14-29(47)35(49)21-17-26(38)33(27(39)18-21)45-31(48)8-5-15-43-22-9-11-23(50-3)12-10-22/h6-7,13-14,16-19,22-23,43H,5,8-12,15H2,1-4H3,(H,45,48)/t22-,23-

InChI=1S/C37H38F5N5O4/c1-20-44-34-30(46(20)2)19-25(37(40,41)42)32(36(34)51-4)24-7-6-16-47-28(24)13-14-29(47)35(49)21-17-26(38)33(27(39)18-21)45-31(48)8-5-15-43-22-9-11-23(50-3)12-10-22/h6-7,13-14,16-19,22-23,43H,5,8-12,15H2,1-4H3,(H,45,48)/t22-,23-

SMILES: Cc1nc2c(n1C)cc(c(c2OC)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F)C(F)(F)F

Cc1nc2c(n1C)cc(c(c2OC)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)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