MolNFT v1 · #123252 · protein
Crystal structure of EGFR tyrosine kinase domain with novel inhibitor of active state of HER2
5JEB · Epidermal growth factor receptor: “Crystal structure of EGFR tyrosine kinase domain with novel inhibitor of active state of HER2”. X-ray diffraction, 2 ligands (6JS, SO4), 3 pockets (best druggability 0.72). MolNFT v1 #123252 on…
- PDB
- 5JEB
- 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
- 6JS, SO4
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 299 | 32% helix, 21% strand | P00533 |
Ligands and binding sites
- 6JS · 3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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 | 390 | 0.72 | 0.83 | 45 | 6JS |
| 2 | 160 | 0.43 | 0.74 | 29 | empty |
| 3 | 52 | 0.33 | 0.78 | 12 | empty |
Compared structures
- 5JEB · Crystal structure of EGFR tyrosine kinase domain with novel inhibitor of active state of… · 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 5JEB · PDBe 5JEB · UniProt P00533
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