Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T59480 | Target Info | |||
Target Name | KRAS G12C mutant (KRAS G12C) | ||||
Target Type | Successful Target | ||||
Gene Name | KRAS | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 1-[4-[6-Chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | Ligand Info | |||
Canonical SMILES | CCC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)Cl)C4=CC=CC=C4F | ||||
InChI | 1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3 | ||||
InChIKey | JPFKOCMCIFOGHK-UHFFFAOYSA-N | ||||
PubChem Compound ID | 137348773 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6B0Y Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C | ||||||
Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [1] |
PDB Sequence |
MTEYKLVVVG
10 ACGVGKSALT20 IQLIQNHFVD30 EYDPTIEDSY40 RKQVVIDGET50 SLLDILDTAG 60 QEEYSAMRDQ70 YMRTGEGFLL80 VFAINNTKSF90 EDIHHYREQI100 KRVKDSEDVP 110 MVLVGNKSDL120 PSRTVDTKQA130 QDLARSYGIP140 FIETSAKTRQ150 GVDDAFYTLV 160 REIRKHKE
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VAL9
3.525
GLY10
3.165
ALA11
4.063
CYS12
1.671
GLY13
4.742
LYS16
2.802
PRO34
3.200
THR58
3.829
ALA59
3.268
GLY60
3.365
GLN61
3.964
GLU62
3.573
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PDB ID: 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder | ||||||
Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [2] |
PDB Sequence |
GMTEYKLVVV
9 GACGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDS39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKCD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKE
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References | Top | ||||
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REF 1 | The reactivity-driven biochemical mechanism of covalent KRAS(G12C) inhibitors. Nat Struct Mol Biol. 2018 Jun;25(6):454-462. | ||||
REF 2 | KRAS G12C Drug Development: Discrimination between Switch II Pocket Configurations Using Hydrogen/Deuterium-Exchange Mass Spectrometry. Structure. 2017 Sep 5;25(9):1442-1448.e3. |
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