2025-12-06_00000181
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ligand
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9N44
Crystal structure of human KRAS-G12C covalent bound to Olomorasib;
X-ray diffraction 1.11Å
Protein #1
169 residues (99% resolved)
Raw Sequence ...
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2
A1BV7
InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1
InChI=1S/C25H21ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h3-4,9,12H,2,5-8,11,30H2,1H3/t12-/m0/s1
SMILES: CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
CCC(=O)N1CCN2[C@H](C1)CCOc3c(cc(c(c3Cl)c4ccc(c5c4c(c(s5)N)C#N)F)F)C2=O
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
GDP
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=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)OP(=O)(O)O)O)O)N=C(NC2=O)N
Non polymer #5
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Biounit #1
monomer
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