7RT5
Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Isoform 2B of GTPase KRas | polymer | 170 | 19364.7 | 1 | UniProt (P01116-2) Pfam (PF00071) UniProt (by SIFTS) (P01116) In PDB | Homo sapiens (Human) | K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras |
| 2 | A | GUANOSINE-5'-DIPHOSPHATE | non-polymer | 443.2 | 1 | Chemie (GDP) | |||
| 3 | A | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine | non-polymer | 566.6 | 1 | Chemie (7OE) | |||
| 4 | A | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 5 | water | water | 18.0 | 263 | Chemie (HOH) |
Sequence modifications
A: 1 - 169 (UniProt: P01116-2)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
| Asp 12 | Gly 12 | engineered mutation |
| Ser 51 | Cys 51 | conflict |
| Leu 80 | Cys 80 | conflict |
| Ser 118 | Cys 118 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 19364.7 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 1034.2 | |
| All* | Total formula weight | 20398.9 |
