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) PubChem (136073927) PubChem (135398619) PubChem (135402030) PubChem (135431654) PubChem (135566337) PubChem (135760556) PubChem (136026707) PubChem (136053418) PubChem (136663964) PubChem (136664748) PubChem (136759848) PubChem (136759849) PubChem (136759850) PubChem (136836636) PubChem (136847074) PubChem (172898537) | |||
| 4 | G, K, O, R (A, B, C, D) | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) PubChem (888) | |||
| 5 | H, L (A, B) | 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | non-polymer | 178.3 | 2 | Chemie (LX6) PubChem (78382) | |||
| 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 |
