Nalpha-acylglutamine aminoacylase from corynebacterium SP.RELEASING human axilla odorants co-crystallised with high affinity inhibitor

Structure

x-ray diffraction · 4 distinct chains · 40% helix, 24% strand (DSSP).

Ligands and binding sites

• LJ8 · (2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid · ligand · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 8 copies · chains A, B, C, D
• ACT · Acetate ion · additive · 4 copies · chains A, B, C, D
• GOL · Glycerol · additive · 3 copies · chains A, B, C
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains A, D

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

Pockets

12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 2139 Ų buried · 22 hydrogen bonds · protein-protein
• A–B · 2136 Ų buried · 24 hydrogen bonds · protein-protein
• A–C · 1066 Ų buried · 11 hydrogen bonds · protein-protein
• B–D · 1066 Ų buried · 11 hydrogen bonds · protein-protein
• A–D · 685 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 6SLF · Nalpha-acylglutamine aminoacylase from Corynebacterium sp.releasing human axilla odorants… · the same entry in another collection · chain D against D, TM-score 1.00
• Q8GGD4 · AlphaFold monomer V2.0 prediction for N(ALPHA)-acyl-glutamine aminoacylase (Q8GGD4) · a predicted model of the same protein · chain C against A, TM-score 0.89

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 Q8GGD4
• Elsewhere: RCSB PDB 6SLF · PDBe 6SLF · UniProt Q8GGD4