MolNFT v1 · #181404 · protein
EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor
7LTX · Epidermal growth factor receptor: “EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor”. X-ray diffraction, 3 ligands (ANP, YFA, MG), 20 pockets (best druggability 0.82). MolNFT v1 #181404 on GenesisL1: 3D…
- PDB
- 7LTX
- Type
- protein
- Length
- 1,170 residues
- Chains
- 4
- 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
- ANP, YFA, MG
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 292 | 42% helix, 17% strand | P00533 |
| B, D | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 293 | 42% helix, 17% strand | P00533 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 4 copies · chains A, B, C, D
- YFA · (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide · ligand · 4 copies · chains A, B, D, C
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 932 | 0.82 | 0.83 | 76 | ANP, MG, YFA |
| 2 | 971 | 0.81 | 0.83 | 81 | ANP, MG, YFA |
| 3 | 834 | 0.78 | 0.81 | 64 | ANP, YFA |
| 4 | 660 | 0.77 | 0.82 | 52 | ANP, MG, YFA |
| 5 | 295 | 0.62 | 0.80 | 29 | empty |
Interfaces
5 interfaces between chains.
- A–B · 647 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 606 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 246 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 180 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 112 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7LTX · EGFR (T790M/V948R) in complex with quinazoli allosteric inhibitor · the same entry in another collection · chain D against D, 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 0.90
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 7LTX · PDBe 7LTX · UniProt P00533
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