MolNFT v1 · #139467 · protein
Crystal structure of EGFR 696-1022 T790M/C797S in complex with GO6976
5XGN · Epidermal growth factor receptor: “Crystal structure of EGFR 696-1022 T790M/C797S in complex with GO6976”. X-ray diffraction, 2 ligands (85X, CL), 6 pockets (best druggability 0.73). MolNFT v1 #139467 on GenesisL1: 3D structure…
- PDB
- 5XGN
- Type
- protein
- Length
- 610 residues
- Chains
- 2
- 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
- 85X, CL
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 302 | 37% helix, 19% strand | P00533 |
| B | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 308 | 39% helix, 19% strand | P00533 |
Ligands and binding sites
- 85X · 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole · ligand · chains A
- CL · Chloride ion · ion · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 689 | 0.73 | 0.79 | 51 | CL |
| 2 | 417 | 0.63 | 0.77 | 43 | empty |
| 3 | 319 | 0.62 | 0.79 | 43 | 85X |
| 4 | 186 | 0.55 | 0.79 | 28 | empty |
| 5 | 71 | 0.44 | 0.81 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1018 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5XGN · Crystal structure of EGFR 696-1022 T790M/C797S in complex with Go6976 · 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 0.97
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 5XGN · PDBe 5XGN · UniProt P00533
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