Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T48598 | Target Info | |||
| Target Name | GTPase KRas (KRAS) | ||||
| Synonyms | c-Ki-ras; c-K-ras; RASK2; Ki-Ras; KRAS2; K-Ras 2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KRAS | ||||
| Biochemical Class | Small GTPase | ||||
| 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
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| 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
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| 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. | ||||
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