MolNFT v1 · #96717 · protein
Crystal structure of EGFR kinase domain in complex with compound 4C
4JRV · Epidermal growth factor receptor: “Crystal structure of EGFR kinase domain in complex with compound 4C”. X-ray diffraction, 1 ligand (KJV), 3 pockets (best druggability 0.62). MolNFT v1 #96717 on GenesisL1: 3D structure, binding…
- PDB
- 4JRV
- Type
- protein
- Length
- 300 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
- KJV
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 300 | 38% helix, 20% strand | P00533 |
Ligands and binding sites
- KJV · 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.62 | 0.81 | 25 | KJV |
| 2 | 104 | 0.38 | 0.75 | 18 | empty |
| 3 | 85 | 0.34 | 0.74 | 19 | empty |
Compared structures
- 4JRV · Crystal structure of EGFR kinase domain in complex with compound 4c · 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 0.92
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 4JRV · PDBe 4JRV · UniProt P00533
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