7U8H
Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D (A, B, C, D) | GTPase KRas | polymer | 170 | 19370.9 | 4 | UniProt (P01116) Pfam (PF00071) | Homo sapiens (human) | K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras |
| 2 | E, I, M, P (A, B, C, D) | 1H-benzimidazol-2-ylmethanethiol | non-polymer | 164.2 | 4 | Chemie (2XO) | |||
| 3 | F, J, N, Q (A, B, C, D) | GUANOSINE-5'-DIPHOSPHATE | non-polymer | 443.2 | 4 | Chemie (GDP) | |||
| 4 | G, K, O, R (A, B, C, D) | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
| 5 | H, L (A, B) | 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | non-polymer | 178.3 | 2 | Chemie (LX6) | |||
| 6 | S, T, U, V (A, B, C, D) | water | water | 18.0 | 632 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1 - 169 (UniProt: P01116)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
| Val 12 | Gly 12 | engineered mutation |
| Cys 39 | Ser 39 | conflict |
| Ser 118 | Cys 118 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 77483.6 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 2883.4 | |
| All* | Total formula weight | 80367.0 |
