MolNFT v1 · #78898 · protein
Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one
3SN5 · Cholesterol 7-alpha-monooxygenase: “Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one”. X-ray diffraction, 3 ligands (HEM, K2B, UNX), 14 pockets (best druggability 0.85). MolNFT v1 #78898 on GenesisL1: 3D…
- PDB
- 3SN5
- Type
- protein
- Length
- 934 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholesterol 7-alpha-monooxygenase
- EC
- 1.14.13.17
- UniProt
- P22680
- Ligands
- HEM, K2B, UNX
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholesterol 7-alpha-monooxygenase (EC 1.14.13.17) | protein | 468 | 49% helix, 16% strand | P22680 |
| B | Cholesterol 7-alpha-monooxygenase (EC 1.14.13.17) | protein | 466 | 49% helix, 16% strand | P22680 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- K2B · (8alpha,9beta)-cholest-4-en-3-one · ligand · 2 copies · chains A, B
- UNX · Unknown atom or ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1121 | 0.85 | 0.86 | 89 | HEM, K2B |
| 2 | 1170 | 0.85 | 0.85 | 96 | HEM, K2B |
| 3 | 887 | 0.82 | 0.84 | 76 | empty |
| 4 | 141 | 0.49 | 0.79 | 24 | empty |
| 5 | 64 | 0.46 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 825 Ų buried · 6 hydrogen bonds · 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 P22680
- Elsewhere: RCSB PDB 3SN5 · PDBe 3SN5 · UniProt P22680
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