MolNFT v1 · #40474 · protein
Crystal structure of EGFR kinase domain L858R mutation in complex with AEE788
2ITT · Epidermal growth factor receptor: “Crystal structure of EGFR kinase domain L858R mutation in complex with AEE788”. X-ray diffraction, 1 ligand (AEE), 3 pockets (best druggability 0.65). MolNFT v1 #40474 on GenesisL1: 3D structure…
- PDB
- 2ITT
- Type
- protein
- Length
- 302 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
- AEE
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 302 | 40% helix, 18% strand | P00533 |
Ligands and binding sites
- AEE · 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 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 | 455 | 0.65 | 0.78 | 53 | AEE |
| 2 | 171 | 0.49 | 0.77 | 28 | empty |
| 3 | 86 | 0.44 | 0.79 | 18 | empty |
Compared structures
- 2ITT · Crystal structure of EGFR kinase domain L858R mutation in complex with AEE788 · 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 2ITT · PDBe 2ITT · UniProt P00533
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