Bacterial cellulose synthase bound to a substrate analogue

Structure

x-ray diffraction · 3 distinct chains · 39% helix, 21% strand (DSSP).

Ligands and binding sites

• C2E · 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10, 12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3, 2-D:3',2'-J][1,3,7,9,2, 8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) · ligand · 2 copies · chains A
• PLC · Diundecyl phosphatidyl choline · ligand · chains A
• 43Y · [(2R)-3-[oxidanyl-[2-(trimethyl-$L^{4}-azanyl) ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate · ligand · chains A
• 660 · [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene) pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S}, 6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid · ligand · chains A
• BGC · beta-D-glucopyranose · sugar · 16 copies · chains B, A
• GAL · beta-D-galactopyranose · sugar · chains A
• MG · Magnesium ion · metal · 2 copies · chains A, B
• LDA · Lauryl dimethylamine-N-oxide · additive · 2 copies · chains A, B

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

Pockets

19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Interfaces

2 interfaces between chains.

• A–B · 2414 Ų buried · 16 hydrogen bonds · protein-protein
• B–D · 226 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 5EIY · Bacterial cellulose synthase bound to a substrate analogue · the same entry in another collection · 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 Q3J125
• Every structure of UniProt Q3J126
• Elsewhere: RCSB PDB 5EIY · PDBe 5EIY · UniProt Q3J125 · UniProt Q3J126