MolNFT v1 · #159804 · protein
Crystal structure of EGFR in complex with EAI045
6P1L · Epidermal growth factor receptor: “Crystal structure of EGFR in complex with EAI045”. X-ray diffraction, 3 ligands (ANP, 9LL, MG), 15 pockets (best druggability 0.84). MolNFT v1 #159804 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6P1L
- Type
- protein
- Length
- 1,156 residues
- Chains
- 4
- 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
- ANP, 9LL, MG
- Pockets
- 15 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 288 | 40% helix, 17% strand | P00533 |
| B | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 292 | 40% helix, 17% strand | P00533 |
| C | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 280 | 41% helix, 16% strand | P00533 |
| D | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 296 | 41% helix, 17% strand | P00533 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 4 copies · chains A, B, C, D
- 9LL · (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide · ligand · 3 copies · chains A, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 700 | 0.84 | 0.87 | 64 | MG, ANP, 9LL |
| 2 | 1032 | 0.82 | 0.83 | 95 | MG, ANP, 9LL |
| 3 | 1081 | 0.81 | 0.82 | 98 | ANP |
| 4 | 377 | 0.77 | 0.87 | 39 | MG, ANP, 9LL |
| 5 | 1091 | 0.75 | 0.78 | 85 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1734 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1566 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 514 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 341 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 73 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 6P1L · PDBe 6P1L · UniProt P00533
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