6G9H
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Mitogen-activated protein kinase 1 | polymer | 368 | 42551.9 | 1 | UniProt (P28482) Pfam (PF00069) | Homo sapiens (Human) | MAPK 1,ERT1,Extracellular signal-regulated kinase 2,ERK-2,MAP kinase isoform p42,p42-MAPK,Mitogen-activated protein kinase 2,MAPK 2 |
| 2 | B, C, D, E (A) | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 3 | F (A) | ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide | non-polymer | 472.0 | 1 | Chemie (ERW) | |||
| 4 | G (A) | water | water | 18.0 | 456 | Chemie (HOH) |
Sequence modifications
A: 1 - 360 (UniProt: P28482)
| PDB | External Database | Details |
|---|---|---|
| Met -7 | - | initiating methionine |
| Ala -6 | - | expression tag |
| His -5 | - | expression tag |
| His -4 | - | expression tag |
| His -3 | - | expression tag |
| His -2 | - | expression tag |
| His -1 | - | expression tag |
| His 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 42551.9 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 856.2 | |
| All* | Total formula weight | 43408.2 |
