Montbretin a analogue M06-mba in complex with human pancreatic alpha- amylase

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 24% strand (DSSP).

Ligands and binding sites

• ZXY · N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
• CA · Calcium ion · metal · chains A
• CL · Chloride ion · ion · chains A

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

Pockets

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

Modifications

Observed in the structure: 5 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).

Compared structures

• 6OCN · Montbretin A analogue M06-MbA in complex with Human pancreatic alpha-amylase · the same entry in another collection · chain A against A, TM-score 1.00
• P04746 · AlphaFold monomer V2.0 prediction for pancreatic alpha-amylase (P04746) · a predicted model of the same protein · 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 P04746
• Elsewhere: RCSB PDB 6OCN · PDBe 6OCN · UniProt P04746