MolNFT v1 · #82950 · protein
EGFR kinase domain T790M/L858R mutant with compound 2
3W2P · Epidermal growth factor receptor: “EGFR kinase domain T790M/L858R mutant with compound 2”. X-ray diffraction, 1 ligand (W2P), 4 pockets (best druggability 0.66). MolNFT v1 #82950 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3W2P
- Type
- protein
- Length
- 308 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
- W2P
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 308 | 38% helix, 20% strand | P00533 |
Ligands and binding sites
- W2P · N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 437 | 0.66 | 0.78 | 37 | W2P |
| 2 | 177 | 0.53 | 0.79 | 25 | empty |
| 3 | 50 | 0.37 | 0.80 | 15 | empty |
| 4 | 54 | 0.28 | 0.74 | 17 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
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 3W2P · PDBe 3W2P · UniProt P00533
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