Research workbench
EGFR kinase domain mutant "tmlr" with pyridone compound 2: 4-[2-(4- CHLOROPHENYL)ETHYLAMINO]-~{N}-[4-(4-methylpiperazin-1-YL)PHENYL]-2- oxidanylidene-1~{H}-pyridine-3-carboxamide
Analyse EGFR kinase domain mutant "tmlr" with pyridone compound 2: 4-[2-(4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5EM5
- Type
- protein
- Length
- 298 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
- 5Q2
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 298 | 37% helix, 17% strand | P00533 |
Ligands and binding sites
- 5Q2 · 4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 160 | 0.60 | 0.83 | 25 | empty |
| 2 | 316 | 0.60 | 0.78 | 33 | 5Q2 |
| 3 | 198 | 0.53 | 0.78 | 25 | empty |
Compared structures
- 5EM5 · EGFR kinase domain mutant TMLR" with pyridone compound 2… · 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 5EM5 · PDBe 5EM5 · UniProt P00533
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