Neurospora crassa 3-carboxy-CIS,CIS-mucoante lactonizing enzyme

Structure

x-ray diffraction · 1 distinct chain · 1% helix, 56% strand (DSSP).

Ligands and binding sites

• PIN · Piperazine-N,N'-bis(2-ethanesulfonic acid) · ligand · 2 copies · chains A, B, G, H
• SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
• BME · Beta-mercaptoethanol · additive · 16 copies · chains A, D, E, B, C, H, F, G

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

Pockets

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

Interfaces

13 interfaces between chains.

• A–B · 914 Ų buried · 5 hydrogen bonds · protein-protein
• E–F · 897 Ų buried · 3 hydrogen bonds · protein-protein
• C–D · 893 Ų buried · 3 hydrogen bonds · protein-protein
• G–H · 891 Ų buried · 4 hydrogen bonds · protein-protein
• A–E · 610 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 80 modified, 16 covalent (engineered, additive adduct).

Compared structures

• 1JOF · Neurospora crassa 3-carboxy-cis,cis-mucoante lactonizing enzyme · the same entry in another collection · chain H against H, TM-score 1.00
• P38677 · AlphaFold monomer V2.0 prediction for carboxy-CIS,CIS-muconate cyclase (P38677) · a predicted model of the same protein · chain H 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 P38677
• Elsewhere: RCSB PDB 1JOF · PDBe 1JOF · UniProt P38677