MolNFT v1 · #146128 · protein
Discovery of a highly potent and broadly effective EGFR and HER2 exon 20 insertion mutant inhibitor
6D8E · Epidermal growth factor receptor: “Discovery of a highly potent and broadly effective EGFR and HER2 exon 20 insertion mutant inhibitor”. X-ray diffraction, 1 ligand (FZP), 5 pockets (best druggability 0.58). MolNFT v1 #146128 on…
- PDB
- 6D8E
- Type
- protein
- Length
- 304 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epidermal growth factor receptor
- EC
- 2.7.10.1
- UniProt
- P00533
- Ligands
- FZP
- Pockets
- 5 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 304 | 35% helix, 20% strand | P00533 |
Ligands and binding sites
- FZP · (4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl) amino]pyrimidin-4-yl}[3-(propanoylamino) phenyl]carbamate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.58 | 0.81 | 28 | empty |
| 2 | 226 | 0.58 | 0.79 | 24 | FZP |
| 3 | 123 | 0.46 | 0.78 | 22 | empty |
| 4 | 59 | 0.37 | 0.80 | 22 | empty |
| 5 | 67 | 0.32 | 0.75 | 22 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6D8E · Discovery of a Highly Potent and Broadly Effective EGFR and HER2 Exon 20 Insertion Mutant… · the same entry in another collection · chain A against A, TM-score 1.00
- P00533 · AlphaFold monomer V2.0 prediction for epidermal growth factor receptor (P00533) · a predicted model of the same protein · chain A against A, TM-score 0.95
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00533
- Elsewhere: RCSB PDB 6D8E · PDBe 6D8E · UniProt P00533
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