8DNJ
Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76
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 | Isoform 2B of GTPase KRas | polymer | 184 | 21133.9 | 3 | 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, B, C | MAGNESIUM ION | non-polymer | 24.3 | 3 | Chemie (MG) | |||
3 | A, B, C | GUANOSINE-5'-DIPHOSPHATE | non-polymer | 443.2 | 3 | Chemie (GDP) | |||
4 | A, B, C | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one | non-polymer | 428.9 | 3 | Chemie (U4U) | |||
5 | water | water | 18.0 | 199 | Chemie (HOH) |
Sequence modifications
A, B, C: 1 - 169 (UniProt: P01116-2)
PDB | External Database | Details |
---|---|---|
Met -14 | - | initiating methionine |
Lys -13 | - | expression tag |
His -12 | - | expression tag |
His -11 | - | expression tag |
His -10 | - | expression tag |
His -9 | - | expression tag |
His -8 | - | expression tag |
His -7 | - | expression tag |
His -6 | - | expression tag |
Leu -5 | - | expression tag |
Val -4 | - | expression tag |
Pro -3 | - | expression tag |
Arg -2 | - | expression tag |
Gly -1 | - | expression tag |
Ser 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 | 3 |
Total formula weight | 63401.6 | |
Non-Polymers* | Number of molecules | 9 |
Total formula weight | 2689.2 | |
All* | Total formula weight | 66090.8 |