MolNFT v1 · #48972 · protein
Crystal structure of human cytochrome P450 46A1 in complex with cholesterol-3-sulphate
2Q9F: “Crystal structure of human cytochrome P450 46A1 in complex with cholesterol-3-sulphate”. X-ray diffraction, 3 ligands (HEM, C3S, PO4), 6 pockets (best druggability 0.87). MolNFT v1 #48972 on GenesisL1: 3D structure, binding sites…
- PDB
- 2Q9F
- Type
- protein
- Length
- 433 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 46A1
- EC
- 1.14.13.98
- UniProt
- Q9Y6A2
- Ligands
- HEM, C3S, PO4
- Pockets
- 6 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 46A1 (EC 1.14.13.98) | protein | 433 | 54% helix, 11% strand | Q9Y6A2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- C3S · Cholest-5-en-3-yl hydrogen sulfate · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
- GOL · Glycerol · additive · 6 copies · 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 | 738 | 0.87 | 0.90 | 76 | HEM, C3S |
| 2 | 136 | 0.59 | 0.84 | 19 | empty |
| 3 | 70 | 0.52 | 0.86 | 15 | empty |
| 4 | 124 | 0.41 | 0.75 | 19 | GOL |
| 5 | 102 | 0.40 | 0.76 | 24 | PO4 |
Compared structures
- 2Q9F · Crystal structure of human cytochrome P450 46A1 in complex with cholesterol-3-sulphate · 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 2Q9F · PDBe 2Q9F · UniProt Q9Y6A2
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