MolNFT v1 · #105465 · protein
Crystal structure of EGFR 696-1022 L858R in complex with fiin-3
4R5S · Epidermal growth factor receptor: “Crystal structure of EGFR 696-1022 L858R in complex with fiin-3”. X-ray diffraction, 1 ligand (FI3), 3 pockets (best druggability 0.61). MolNFT v1 #105465 on GenesisL1: 3D structure, binding sites…
- PDB
- 4R5S
- Type
- protein
- Length
- 299 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
- FI3
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 299 | 38% helix, 19% strand | P00533 |
Ligands and binding sites
- FI3 · N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide · 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 | 316 | 0.61 | 0.78 | 26 | FI3 |
| 2 | 141 | 0.48 | 0.78 | 18 | empty |
| 3 | 66 | 0.32 | 0.76 | 11 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4R5S · Crystal structure of EGFR 696-1022 L858R in complex with FIIN-3 · 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 0.93
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 4R5S · PDBe 4R5S · UniProt P00533
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