MolNFT v1 · #139020 · protein
Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5)
5X2C · Epidermal growth factor receptor: “Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5)”. X-ray diffraction, 2 ligands (7XR, CL), 8 pockets (best druggability 0.80). MolNFT v1 #139020 on GenesisL1: 3D structure…
- PDB
- 5X2C
- Type
- protein
- Length
- 607 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
- 7XR, CL
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 304 | 43% helix, 16% strand | P00533 |
| B | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 303 | 43% helix, 17% strand | P00533 |
Ligands and binding sites
- 7XR · 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.80 | 0.82 | 92 | 7XR, EDO |
| 2 | 330 | 0.71 | 0.84 | 50 | 7XR |
| 3 | 70 | 0.43 | 0.80 | 15 | empty |
| 4 | 76 | 0.40 | 0.79 | 15 | empty |
| 5 | 130 | 0.38 | 0.73 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 395 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5X2C · Crystal structure of EGFR 696-1022 T790M/V948R in complex with SKLB(5) · 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 0.87
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 5X2C · PDBe 5X2C · UniProt P00533
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