MolNFT v1 · #82951 · protein
EGFR kinase domain T790M/L858R mutant with hki-272
3W2Q · Epidermal growth factor receptor: “EGFR kinase domain T790M/L858R mutant with hki-272”. X-ray diffraction, 1 ligand (HKI), 3 pockets (best druggability 0.64). MolNFT v1 #82951 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3W2Q
- Type
- protein
- Length
- 307 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
- HKI
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 307 | 39% helix, 20% strand | P00533 |
Ligands and binding sites
- HKI · N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide · ligand · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 343 | 0.64 | 0.79 | 29 | HKI |
| 2 | 126 | 0.41 | 0.75 | 25 | empty |
| 3 | 71 | 0.30 | 0.74 | 18 | 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 3W2Q · PDBe 3W2Q · UniProt P00533
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