Crystal structure of bothropstoxin I (bthtx-I) complexed to chicoric acid

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 9% strand (DSSP).

Ligands and binding sites

• GKP · (2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid · ligand · chains A, B
• BCT · Bicarbonate ion · ligand · chains B
• SO4 · Sulfate ion · ion · 5 copies · chains A, B
• EOH · Ethanol · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 501 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 14 disulfide (disulfide).

Compared structures

• 6DIK · Crystal structure of Bothropstoxin I (BthTX-I) complexed to Chicoric acid · the same entry in another collection · chain A against A, TM-score 1.00
• Q90249 · AlphaFold monomer V2.0 prediction for basic phospholipase A2 homolog bothropstoxin-I… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q90249
• Elsewhere: RCSB PDB 6DIK · PDBe 6DIK · UniProt Q90249