MolNFT v1 · #62131 · protein
Human cytochrome P450 2E1 in complex with the inhibitor indazole
3E6I: “Human cytochrome P450 2E1 in complex with the inhibitor indazole”. X-ray diffraction, 2 ligands (HEM, LZ1), 11 pockets (best druggability 0.84). MolNFT v1 #62131 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3E6I
- Type
- protein
- Length
- 923 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2E1
- EC
- 1.14.14.1
- UniProt
- P05181
- Ligands
- HEM, LZ1
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2E1 (EC 1.14.14.1) | protein | 462 | 51% helix, 10% strand | P05181 |
| B | Cytochrome P450 2E1 (EC 1.14.14.1) | protein | 461 | 52% helix, 10% strand | P05181 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- LZ1 · 1H-indazole · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.84 | 0.94 | 45 | HEM, LZ1 |
| 2 | 424 | 0.83 | 0.90 | 55 | HEM, LZ1 |
| 3 | 231 | 0.77 | 0.91 | 35 | empty |
| 4 | 240 | 0.77 | 0.90 | 36 | empty |
| 5 | 162 | 0.46 | 0.76 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 224 Ų buried · 1 hydrogen bond · 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 P05181
- Elsewhere: RCSB PDB 3E6I · PDBe 3E6I · UniProt P05181
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