2026-10-31_00000530|ligand|29MA

Inhibitor of GTP-Bound KRASG12C; X-ray diffraction 1.56Å

Protein #1 187 residues (90% resolved)

Raw Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1J23

InChI=1S/C36H36F5N5O3/c1-20-43-29-18-25(26(36(39,40)41)19-32(29)45(20)2)24-6-5-15-46-30(24)12-13-31(46)35(48)21-16-27(37)34(28(38)17-21)44-33(47)7-4-14-42-22-8-10-23(49-3)11-9-22/h5-6,12-13,15-19,22-23,42H,4,7-11,14H2,1-3H3,(H,44,47)/t22-,23-

InChI=1S/C36H36F5N5O3/c1-20-43-29-18-25(26(36(39,40)41)19-32(29)45(20)2)24-6-5-15-46-30(24)12-13-31(46)35(48)21-16-27(37)34(28(38)17-21)44-33(47)7-4-14-42-22-8-10-23(49-3)11-9-22/h5-6,12-13,15-19,22-23,42H,4,7-11,14H2,1-3H3,(H,44,47)/t22-,23-

SMILES: Cc1nc2cc(c(cc2n1C)C(F)(F)F)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F

Cc1nc2cc(c(cc2n1C)C(F)(F)F)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)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