MolNFT v1 · #136023 · protein
Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2- {[(3S)-1-acetylpyrrolidin-3-YL]AMINO}-9-(propan-2-yl)-9H-purin-6- YL]AMINO}PHENYL)-1-methylpiperazin-1-ium
5UGB · Epidermal growth factor receptor: “Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2…”. X-ray diffraction, 1 ligand (8BM), 3 pockets (best druggability 0.63). MolNFT v1 #136023 on GenesisL1: 3D structure, binding…
- PDB
- 5UGB
- Type
- protein
- Length
- 307 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
- 8BM
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 307 | 39% helix, 17% strand | P00533 |
Ligands and binding sites
- 8BM · 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium · 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 | 387 | 0.63 | 0.78 | 55 | 8BM |
| 2 | 63 | 0.30 | 0.74 | 14 | empty |
| 3 | 55 | 0.25 | 0.72 | 13 | empty |
Compared structures
- 5UGB · Crystal structure of the EGFR kinase domain in complex with… · 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 5UGB · PDBe 5UGB · UniProt P00533
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