2025-11-08_00000078|ligand|9I7Y

Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor 7b; X-ray diffraction 1.85Å

Protein #1 171 residues (94% resolved)

Raw Sequence ...

GHMTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Canonical Sequence ...

GHMTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK

Non polymer #2 A1I08

InChI=1S/C19H29N7O13P2/c1-2-11(27)22-9-4-3-5-25(6-9)19(30)38-14-10(7-36-41(34,35)39-40(31,32)33)37-17(13(14)28)26-8-21-12-15(26)23-18(20)24-16(12)29/h8-10,13-14,17,28H,2-7H2,1H3,(H,22,27)(H,34,35)(H2,31,32,33)(H3,20,23,24,29)

InChI=1S/C19H29N7O13P2/c1-2-11(27)22-9-4-3-5-25(6-9)19(30)38-14-10(7-36-41(34,35)39-40(31,32)33)37-17(13(14)28)26-8-21-12-15(26)23-18(20)24-16(12)29/h8-10,13-14,17,28H,2-7H2,1H3,(H,22,27)(H,34,35)(H2,31,32,33)(H3,20,23,24,29)

SMILES: CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O

CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference