2026-10-31_00000533|ligand|29MH

Inhibitor of GTP-Bound KRASG12C; X-ray diffraction 1.79Å

Protein #1 187 residues (79% resolved)

Raw Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

MHHHHHHSSGRENLYFQGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1J25

InChI=1S/C36H35ClF5N5O3/c1-19-44-34-29(46(19)2)18-24(36(40,41)42)31(32(34)37)23-6-5-15-47-27(23)12-13-28(47)35(49)20-16-25(38)33(26(39)17-20)45-30(48)7-4-14-43-21-8-10-22(50-3)11-9-21/h5-6,12-13,15-18,21-22,43H,4,7-11,14H2,1-3H3,(H,45,48)/t21-,22+

InChI=1S/C36H35ClF5N5O3/c1-19-44-34-29(46(19)2)18-24(36(40,41)42)31(32(34)37)23-6-5-15-47-27(23)12-13-28(47)35(49)20-16-25(38)33(26(39)17-20)45-30(48)7-4-14-43-21-8-10-22(50-3)11-9-21/h5-6,12-13,15-18,21-22,43H,4,7-11,14H2,1-3H3,(H,45,48)/t21-,22+

SMILES: Cc1nc2c(n1C)cc(c(c2Cl)c3cccn4c3ccc4C(=O)c5cc(c(c(c5)F)NC(=O)CCCNC6CCC(CC6)OC)F)C(F)(F)F

Cc1nc2c(n1C)cc(c(c2Cl)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

Reference