Crystal structure of human liver carboxylesterase in complex with cleavage products of mevastatin

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).

Ligands and binding sites

• SMB · 2-methylbutanoic acid · ligand · 4 copies · chains A, B, C
• MVB · (1s,7s,8s,8ar)-1,2,3,7,8,8A-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hy droxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenol · ligand · 2 copies · chains A, C
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B, C
• SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains A, B, C
• SO4 · Sulfate ion · ion · 6 copies · chains A, C, B

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–C · 567 Ų buried · 9 hydrogen bonds · protein-protein
• A–B · 562 Ų buried · 9 hydrogen bonds · protein-protein
• B–C · 560 Ų buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

• 1YA8 · Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of… · the same entry in another collection · chain A against A, TM-score 1.00
• P23141 · AlphaFold monomer V2.0 prediction for liver carboxylesterase 1 (P23141) · a predicted model of the same protein · chain C 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 P23141
• Elsewhere: RCSB PDB 1YA8 · PDBe 1YA8 · UniProt P23141