MolNFT v1 · #144855 · protein
Human squalene epoxidase (sqle, squalene monooxygenase) structure with FAD and nb-598
6C6P: “Human squalene epoxidase (sqle, squalene monooxygenase) structure with FAD and nb-598”. X-ray diffraction, 3 ligands (CPS, EMV, FAD), 6 pockets (best druggability 0.88). MolNFT v1 #144855 on GenesisL1: 3D structure, binding sites…
- PDB
- 6C6P
- Type
- protein
- Length
- 898 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, EMV, FAD
- Pockets
- 6 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Squalene monooxygenase (EC 1.14.14.17) | protein | 449 | 42% helix, 23% strand | Q14534 |
Ligands and binding sites
- CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 7 copies · chains A, B
- EMV · (2E)-N-({3-[([3,3'-bithiophen]-5-yl) methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 741 | 0.88 | 0.91 | 96 | EMV, FAD |
| 2 | 743 | 0.87 | 0.90 | 90 | EMV, FAD |
| 3 | 368 | 0.57 | 0.74 | 24 | CPS |
| 4 | 83 | 0.53 | 0.84 | 18 | empty |
| 5 | 53 | 0.28 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1183 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6C6P · Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 · 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 6C6P · PDBe 6C6P · UniProt Q14534
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