MolNFT v1 · #96662 · protein
Crystal structure of EGFR kinase domain in complex with compound 4B
4JQ8 · Epidermal growth factor receptor: “Crystal structure of EGFR kinase domain in complex with compound 4B”. X-ray diffraction, 1 ligand (KJ8), 1 pocket (best druggability 0.64). MolNFT v1 #96662 on GenesisL1: 3D structure, binding…
- PDB
- 4JQ8
- Type
- protein
- Length
- 303 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
- KJ8
- Pockets
- 1 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 303 | 37% helix, 19% strand | P00533 |
Ligands and binding sites
- KJ8 · N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.64 | 0.79 | 36 | KJ8 |
Compared structures
- 4JQ8 · Crystal structure of EGFR kinase domain in complex with compound 4b · 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 0.92
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 4JQ8 · PDBe 4JQ8 · UniProt P00533
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