6UT0
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
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 | 19352.8 | 4 | UniProt (P01116) Pfam (PF00071) | Homo sapiens (Human) | K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras |
| 2 | E, H, K, N (A, B, C, D) | GUANOSINE-5'-DIPHOSPHATE | non-polymer | 443.2 | 4 | Chemie (GDP) | MRTX849, bound form | ||
| 3 | F, I, L, O (A, B, C, D) | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
| 4 | G, J, M, P (A, B, C, D) | {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile | non-polymer | 606.1 | 4 | Chemie (M1X) | |||
| 5 | Q, R, S, T (A, B, C, D) | water | water | 18.0 | 446 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1 - 169 (UniProt: P01116)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
| Cys 12 | Gly 12 | variant |
| Ser 51 | Cys 51 | engineered mutation |
| Leu 80 | Cys 80 | engineered mutation |
| Ser 118 | Cys 118 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 77411.1 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 4294.6 | |
| All* | Total formula weight | 81705.7 |
