MolNFT v1 · #135992 · protein
Crystal structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide
5UFG · Cytochrome P450 2B6: “Crystal structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide”. X-ray diffraction, 3 ligands (CM5, HEM, 85D), 6 pockets (best druggability 0.86). MolNFT v1 #135992 on GenesisL1: 3D structure…
- PDB
- 5UFG
- Type
- protein
- Length
- 464 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2B6
- EC
- 1.14.13.-
- UniProt
- P20813
- Ligands
- CM5, HEM, 85D
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2B6 (EC 1.14.13.-) | protein | 464 | 53% helix, 10% strand | P20813 |
Ligands and binding sites
- CM5 · 5-cyclohexyl-1-pentyl-beta-D-maltoside · ligand · 3 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 85D · (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 429 | 0.86 | 0.94 | 44 | HEM, 85D |
| 2 | 82 | 0.67 | 0.92 | 16 | empty |
| 3 | 148 | 0.42 | 0.74 | 27 | empty |
| 4 | 70 | 0.41 | 0.80 | 22 | empty |
| 5 | 53 | 0.38 | 0.80 | 12 | CM5 |
Compared structures
- 5UFG · Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide · the same entry in another collection · chain A against A, TM-score 1.00
- P20813 · AlphaFold monomer V2.0 prediction for cytochrome P450 2B6 (P20813) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P20813
- Elsewhere: RCSB PDB 5UFG · PDBe 5UFG · UniProt P20813
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