Crystal structure of human chitotriosidase-1 (hchit) catalytic domain in complex with compound oatd-01

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 24% strand (DSSP).

Ligands and binding sites

• QGB · 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino) piperidin-1-yl)-4H-1,2,4-triazol-3-amine · ligand · 6 copies · chains A, B, C, D, E, F
• NA · Sodium ion · metal · 6 copies · chains A, B, C, D, E, F
• GOL · Glycerol · additive · chains D

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

Pockets

15 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Interfaces

7 interfaces between chains.

• A–B · 864 Ų buried · 12 hydrogen bonds · protein-protein
• D–F · 708 Ų buried · 10 hydrogen bonds · protein-protein
• B–C · 584 Ų buried · 19 hydrogen bonds · protein-protein
• B–D · 427 Ų buried · 6 hydrogen bonds · protein-protein
• C–E · 358 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 disulfide (disulfide).

Compared structures

• 6ZE8 · Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with… · the same entry in another collection · chain F against F, TM-score 1.00
• Q13231 · AlphaFold monomer V2.0 prediction for chitotriosidase-1 (Q13231) · a predicted model of the same protein · chain F 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 Q13231
• Elsewhere: RCSB PDB 6ZE8 · PDBe 6ZE8 · UniProt Q13231