Crystal structure of dimethylated rsl - SULFONATOCALIX[4]ARENE complex

Structure

x-ray diffraction · 1 distinct chain · 0% helix, 62% strand (DSSP).

Ligands and binding sites

• T3Y · 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9, 13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12, 15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid · ligand · 6 copies · chains A, B, C
• SO4 · Sulfate ion · ion · chains C
• GOL · Glycerol · additive · 6 copies · chains A, C, B
• PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B, C
• PG4 · Tetraethylene glycol · additive · chains A
• EDO · 1,2-ethanediol · additive · chains A

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

3 interfaces between chains.

• A–C · 797 Ų buried · 12 hydrogen bonds · protein-protein
• A–B · 777 Ų buried · 12 hydrogen bonds · protein-protein
• B–C · 771 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified (methylation, nonstandard).

Compared structures

• 6GL5 · Crystal Structure of dimethylated RSL - sulfonatocalix[4]arene complex · the same entry in another collection · 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 A0A0S4TLR1
• Elsewhere: RCSB PDB 6GL5 · PDBe 6GL5 · UniProt A0A0S4TLR1