Target Binding Site Detail
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T03046 | Target Info | |||
Target Name | Mutated KRAS (mKRAS) | ||||
Synonyms | c-Ki-ras (mutated); c-K-ras (mutated); RASK2 (mutated); Ki-Ras (mutated); KRAS2 (mutated); K-Ras 2 (mutated); GTPase KRas (mutated) | ||||
Target Type | Clinical trial Target | ||||
Gene Name | KRAS | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | 1H-Benzimidazol-2-ylmethanethiol | Ligand Info | |||
Canonical SMILES | C1=CC=C2C(=C1)NC(=N2)CS | ||||
InChI | 1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10) | ||||
InChIKey | XGIDEUICZZXBFQ-UHFFFAOYSA-N | ||||
PubChem Compound ID | 95983 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 4PZZ Second-site screening of K-Ras in the presence of covalently attached first-site ligands | ||||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKHKEK169
|
|||||
|
||||||
PDB ID: 8AFD CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | ||||||
Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [2] |
PDB Sequence |
GMTEYKLVVV
9 GAVGVGKSAL19 TIQLIQNHFV29 DEYDPTIEDC39 YRKQVVIDGE49 TCLLDILDTA 59 GQEEYSAMRD69 QYMRTGEGFL79 CVFAINNTKS89 FEDIHHYREQ99 IKRVKDSEDV 109 PMVLVGNKSD119 LPSRTVDTKQ129 AQDLARSYGI139 PFIETSAKTR149 QGVDDAFYTL 159 VREIRKH
|
|||||
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand. J Biomol NMR. 2014 Sep;60(1):11-4. | ||||
REF 2 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS(G12C) Inhibitor. J Med Chem. 2022 Nov 10;65(21):14614-14629. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.