Research workbench
Crystal structure of cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-pinene.
Analyse Crystal structure of cytochrome P450 2B6 (Y226H/K262R) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4I91
- Type
- protein
- Length
- 465 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, TMH, FRU
- Pockets
- 5 · best druggability 0.87
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 | 465 | 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
- TMH · (+)-alpha-Pinene · ligand · chains A
- FRU · beta-D-fructofuranose · sugar · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 428 | 0.87 | 0.94 | 51 | HEM, TMH |
| 2 | 83 | 0.67 | 0.91 | 16 | empty |
| 3 | 184 | 0.45 | 0.74 | 25 | empty |
| 4 | 71 | 0.36 | 0.77 | 12 | CM5 |
| 5 | 50 | 0.29 | 0.76 | 17 | empty |
Compared structures
- 4I91 · Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene. · 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 4I91 · PDBe 4I91 · UniProt P20813
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