2024-10-26_00000110
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ligand
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8VGQ
CryoEM structure of GNE-1952-alkylated KRAS G12C in complex with engineered conformationally rigid Fab 2H11.4DS;
Electron microscopy 2.80Å
Protein #1
170 residues (98% resolved)
Raw Sequence ...
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Canonical Sequence ...
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
Protein #2
238 residues (92% resolved)
Raw Sequence ...
EVQLQESGPGCVKPPGTLSLTCAVSGGSISSSNWWSWVRQPPGKGLEWIGEIYHSGSTNYNPSLKSRVTISVDKSKNQFSLKLSSVTAADTAVYYCARGSSSWYDLGPFDYWGQGTCVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFCECPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTHHHHHHP
Canonical Sequence ...
EVQLQESGPGCVKPPGTLSLTCAVSGGSISSSNWWSWVRQPPGKGLEWIGEIYHSGSTNYNPSLKSRVTISVDKSKNQFSLKLSSVTAADTAVYYCARGSSSWYDLGPFDYWGQGTCVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFCECPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTHHHHHHP
Protein #3
216 residues (99% resolved)
Raw Sequence ...
SVLTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLCGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRCEDEADYYCAAWDERLSGWVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSCQSNCNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Canonical Sequence ...
SVLTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLCGTAPKLLIYRNNQRPSGVPDRFSGSKSGTSASLAISGLRCEDEADYYCAAWDERLSGWVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSCQSNCNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Non polymer #4
A1AAW
InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)
InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)
SMILES: CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C
CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C
Non polymer #5
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 #6
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Biounit #1
hetero-1-1-1-mer
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Model
Reference
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