Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146

Structure

x-ray diffraction · 1 distinct chain · 22% helix, 37% strand (DSSP).

Ligands and binding sites

• 7DB · (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid · ligand · 4 copies · chains B, C, D, E, A
• 7BQ · (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid · ligand · chains A, B
• PO4 · Phosphate ion · ion · chains C
• GOL · Glycerol · additive · 5 copies · chains A, B, C, D, E
• PEG · Di(hydroxyethyl)ether · additive

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

Pockets

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

Interfaces

5 interfaces between chains.

• A–B · 1371 Ų buried · 32 hydrogen bonds · protein-protein
• D–E · 1366 Ų buried · 34 hydrogen bonds · protein-protein
• B–C · 1359 Ų buried · 31 hydrogen bonds · protein-protein
• C–D · 1349 Ų buried · 32 hydrogen bonds · protein-protein
• A–E · 1341 Ų buried · 31 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

• 5LZI · Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146 · the same entry in another collection · chain E against E, TM-score 1.00
• P32890 · AlphaFold monomer V2.0 prediction for heat-labile enterotoxin B chain (P32890) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 P32890
• Elsewhere: RCSB PDB 5LZI · PDBe 5LZI · UniProt P32890