MolNFT v1 · #120021 · protein
Crystal structure of EGFR 696-1022 T790M in complex with xtf-262
5GMP · Epidermal growth factor receptor: “Crystal structure of EGFR 696-1022 T790M in complex with xtf-262”. X-ray diffraction, 1 ligand (F62), 3 pockets (best druggability 0.56). MolNFT v1 #120021 on GenesisL1: 3D structure, binding sites…
- PDB
- 5GMP
- Type
- protein
- Length
- 305 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
- F62
- Pockets
- 3 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 305 | 38% helix, 18% strand | P00533 |
Ligands and binding sites
- F62 · N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.56 | 0.79 | 23 | empty |
| 2 | 221 | 0.53 | 0.77 | 30 | F62 |
| 3 | 97 | 0.47 | 0.80 | 18 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5GMP · Crystal structure of EGFR 696-1022 T790M in complex with XTF-262 · 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 0.94
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 5GMP · PDBe 5GMP · UniProt P00533
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