MolNFT v1 · #172568 · protein
Crystal structure of EGFR-T790M/V948R in complex with LDC8201
7A6I · Epidermal growth factor receptor: “Crystal structure of EGFR-T790M/V948R in complex with LDC8201”. X-ray diffraction, 2 ligands (R1W, SO4), 1 pocket (best druggability 0.62). MolNFT v1 #172568 on GenesisL1: 3D structure, binding…
- PDB
- 7A6I
- Type
- protein
- Length
- 282 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
- R1W, SO4
- Pockets
- 1 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 282 | 41% helix, 21% strand | P00533 |
Ligands and binding sites
- R1W · ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl) phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 414 | 0.62 | 0.77 | 57 | SO4, R1W |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7A6I · Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 · 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 0.98
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 7A6I · PDBe 7A6I · UniProt P00533
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