MolNFT v1 · #108868 · protein
1.85 ångström structure of EGFR kinase domain with gefitinib
4WKQ · Epidermal growth factor receptor: “1.85 ångström structure of EGFR kinase domain with gefitinib”. X-ray diffraction, 2 ligands (IRE, NA), 3 pockets (best druggability 0.58). MolNFT v1 #108868 on GenesisL1: 3D structure, binding…
- PDB
- 4WKQ
- Type
- protein
- Length
- 297 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
- IRE, NA
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 297 | 39% helix, 19% strand | P00533 |
Ligands and binding sites
- IRE · Gefitinib · ligand · chains A
- NA · Sodium ion · metal · 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 | 204 | 0.58 | 0.80 | 27 | IRE |
| 2 | 81 | 0.49 | 0.83 | 20 | empty |
| 3 | 70 | 0.42 | 0.81 | 19 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 4WKQ · 1.85 angstrom structure of EGFR kinase domain with gefitinib · 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 0.96
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 4WKQ · PDBe 4WKQ · UniProt P00533
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