Research workbench

Squalene-hopene cyclase

Analyse Squalene-hopene cyclase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1O6H
Type: protein
Length: 1,857 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Squalene--hopene cyclase
EC: 5.4.99.17
UniProt: P33247
Ligands: W37
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Squalene--hopene cyclase (EC 5.4.99.17)	protein	619	54% helix, 4% strand	P33247

Ligands and binding sites

W37 · N-(6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}hexyl)-N-methylprop-2-en-1-amine · ligand · 3 copies · chains A, B, C
C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 3 copies · chains A, B, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	379	0.87	0.95	53	W37
2	372	0.86	0.94	54	W37
3	475	0.84	0.91	69	W37
4	254	0.66	0.82	30	empty
5	241	0.65	0.83	31	empty

Interfaces

3 interfaces between chains.

B–C · 596 Å² buried · 3 hydrogen bonds · protein-protein
A–C · 574 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 551 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

1O6H · Squalene-Hopene Cyclase · the same entry in another collection · chain A against A, TM-score 1.00
P33247 · AlphaFold monomer V2.0 prediction for squalene--hopene cyclase (P33247) · 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 P33247
Elsewhere: RCSB PDB 1O6H · PDBe 1O6H · UniProt P33247

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