Structural basis for the potent antisickling effect of a novel class of 5-membered heterocyclic aldehydic compounds

Structure

x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• FU2 · Furfural · ligand · 2 copies · chains A, C
• SO4 · Sulfate ion · ion · 7 copies · chains A, B, D, C

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

Pockets

6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 901 Ų buried · 11 hydrogen bonds · protein-protein
• C–D · 886 Ų buried · 12 hydrogen bonds · protein-protein
• B–C · 435 Ų buried · 3 hydrogen bonds · protein-protein
• A–D · 426 Ų buried · 5 hydrogen bonds · protein-protein
• A–C · 421 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 1QXD · Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered… · 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 P69905
• Every structure of UniProt P68871
• Elsewhere: RCSB PDB 1QXD · PDBe 1QXD · UniProt P69905 · UniProt P68871