Research workbench
Crystal structure of human CYP46A1 P450 with bicalutamide bound
Analyse Crystal structure of human CYP46A1 P450 with bicalutamide bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FIA
- Type
- protein
- Length
- 426 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholesterol 24-hydroxylase
- EC
- 1.14.13.98
- UniProt
- Q9Y6A2
- Ligands
- HEM, 0U9, 198
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholesterol 24-hydroxylase (EC 1.14.13.98) | protein | 426 | 54% helix, 12% strand | Q9Y6A2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 0U9 · S-bicalutamide · ligand · chains A
- 198 · R-bicalutamide · ligand · chains A
- GOL · Glycerol · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 760 | 0.85 | 0.88 | 87 | HEM, 0U9, 198 |
| 2 | 137 | 0.52 | 0.81 | 23 | empty |
| 3 | 71 | 0.52 | 0.85 | 16 | empty |
| 4 | 105 | 0.39 | 0.76 | 25 | empty |
| 5 | 69 | 0.34 | 0.76 | 13 | empty |
Compared structures
- 4FIA · Crystal Structure of Human CYP46A1 P450 with bicalutamide Bound · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Y6A2 · AlphaFold monomer V2.0 prediction for cholesterol 24-hydroxylase (Q9Y6A2) · 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 Q9Y6A2
- Elsewhere: RCSB PDB 4FIA · PDBe 4FIA · UniProt Q9Y6A2
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