2025-02-22_00000373
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ligand
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9E9H
Crystal structure of human KRAS G12C covalently bound to DEL triazine compound 5;
X-ray diffraction 1.65Å
Protein #1
183 residues (93% resolved)
Raw Sequence ...
MKHHHHHHHDEVDGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
MKHHHHHHHDEVDGMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Non polymer #2
A1BH6
InChI=1S/C30H44N8O3/c1-5-26(40)38-19-30(20-38)9-10-37(18-30)29-34-27(22-7-6-8-24(16-22)36-11-13-41-14-12-36)33-28(35-29)32-23(15-21(2)3)17-25(39)31-4/h6-8,16,21,23H,5,9-15,17-20H2,1-4H3,(H,31,39)(H,32,33,34,35)/t23-/m0/s1
InChI=1S/C30H44N8O3/c1-5-26(40)38-19-30(20-38)9-10-37(18-30)29-34-27(22-7-6-8-24(16-22)36-11-13-41-14-12-36)33-28(35-29)32-23(15-21(2)3)17-25(39)31-4/h6-8,16,21,23H,5,9-15,17-20H2,1-4H3,(H,31,39)(H,32,33,34,35)/t23-/m0/s1
SMILES: CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)N[C@@H](CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5
CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)N[C@@H](CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5
Non polymer #3
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
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
Biounit #1
monomer
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Model
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