MolNFT v1 · #92367 · protein
Crystal structure of EGFR kinase in complex with BIBW2992
4G5J · Epidermal growth factor receptor: “Crystal structure of EGFR kinase in complex with BIBW2992”. X-ray diffraction, 2 ligands (0WM, 0WN), 4 pockets (best druggability 0.60). MolNFT v1 #92367 on GenesisL1: 3D structure, binding sites…
- PDB
- 4G5J
- Type
- protein
- Length
- 307 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
- 0WM, 0WN
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 307 | 36% helix, 17% strand | P00533 |
Ligands and binding sites
- 0WM · (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide · ligand · 2 copies · chains A
- 0WN · N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide · 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 | 201 | 0.60 | 0.81 | 24 | 0WN |
| 2 | 105 | 0.43 | 0.78 | 19 | empty |
| 3 | 82 | 0.42 | 0.79 | 23 | empty |
| 4 | 59 | 0.26 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4G5J · Crystal structure of EGFR kinase in complex with BIBW2992 · 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 0.89
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 4G5J · PDBe 4G5J · UniProt P00533
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