Research workbench
Crystal structure of EGFR kinase domain in complex with AEE788
Analyse Crystal structure of EGFR kinase domain in complex with AEE788 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2J6M
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epidermal growth factor receptor
- EC
- 2.7.1.112, 2.7.10.1
- UniProt
- P00533
- Ligands
- AEE
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.1.112, 2.7.10.1) | protein | 306 | 38% helix, 20% 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
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 499 | 0.67 | 0.78 | 63 | AEE |
| 2 | 125 | 0.47 | 0.78 | 22 | empty |
| 3 | 65 | 0.39 | 0.80 | 14 | empty |
| 4 | 80 | 0.38 | 0.77 | 19 | empty |
Compared structures
- 2J6M · Crystal structure of EGFR kinase domain 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 2J6M · PDBe 2J6M · UniProt P00533
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