MolNFT v1 · #41287 · protein
Crystal structure of EGFR kinase domain T790M mutation in complex with AEE788
2JIU · Epidermal growth factor receptor: “Crystal structure of EGFR kinase domain T790M mutation in complex with AEE788”. X-ray diffraction, 1 ligand (AEE), 4 pockets (best druggability 0.72). MolNFT v1 #41287 on GenesisL1: 3D structure…
- PDB
- 2JIU
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epidermal growth factor receptor
- EC
- 2.7.1.112
- UniProt
- P00533
- Ligands
- AEE
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.1.112) | protein | 303 | 34% helix, 17% strand | P00533 |
| B | Epidermal growth factor receptor (EC 2.7.1.112) | protein | 309 | 35% helix, 16% 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 810 | 0.72 | 0.77 | 88 | AEE |
| 2 | 469 | 0.70 | 0.81 | 57 | empty |
| 3 | 105 | 0.43 | 0.78 | 20 | empty |
| 4 | 132 | 0.38 | 0.73 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1099 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 2JIU · Crystal structure of EGFR kinase domain T790M 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 0.96
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 2JIU · PDBe 2JIU · UniProt P00533
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