MolNFT v1 · #144853 · protein
Human squalene epoxidase (sqle, squalene monooxygenase) structure with FAD and cmpd-4"
6C6N: “Human squalene epoxidase (sqle, squalene monooxygenase) structure with FAD and cmpd-4"”. X-ray diffraction, 4 ligands (CPS, EKV, FAD), 8 pockets (best druggability 0.88). MolNFT v1 #144853 on GenesisL1: 3D structure, binding sites…
- PDB
- 6C6N
- Type
- protein
- Length
- 900 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Squalene monooxygenase
- EC
- 1.14.14.17
- UniProt
- Q14534
- Ligands
- CPS, EKV, FAD, SO4
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Squalene monooxygenase (EC 1.14.14.17) | protein | 450 | 43% helix, 24% strand | Q14534 |
Ligands and binding sites
- CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 7 copies · chains A, B
- EKV · N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl) methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 742 | 0.88 | 0.91 | 93 | EKV, FAD |
| 2 | 744 | 0.87 | 0.90 | 94 | EKV, FAD |
| 3 | 355 | 0.56 | 0.74 | 24 | CPS |
| 4 | 132 | 0.50 | 0.79 | 23 | empty |
| 5 | 69 | 0.33 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1190 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6C6N · Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4 · the same entry in another collection · chain A against A, TM-score 1.00
- Q14534 · AlphaFold monomer V2.0 prediction for squalene monooxygenase (Q14534) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 Q14534
- Elsewhere: RCSB PDB 6C6N · PDBe 6C6N · UniProt Q14534
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