1.80 a resolution structure of wt bfrb from pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)

Structure

x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).

Ligands and binding sites

• KT4 · 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione · ligand · 12 copies · chains A, B, E, C, I, D, F, K, G, H, J, L
• HEM · Protoporphyrin IX containing Fe · ligand · 7 copies · chains A, D, B, E, F, K, H, J, C, I, L
• FE2 · Fe (II) ion · metal · 3 copies · chains A, E, J, K, B, C, G, L, D, F, I
• PG4 · Tetraethylene glycol · additive · 23 copies · chains A, J, B, C, E, G, I, D, K, F, L, H

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

Pockets

20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.

Interfaces

27 interfaces between chains.

• C–I · 904 Ų buried · 12 hydrogen bonds · protein-protein
• H–J · 900 Ų buried · 12 hydrogen bonds · protein-protein
• F–K · 898 Ų buried · 12 hydrogen bonds · protein-protein
• B–E · 897 Ų buried · 12 hydrogen bonds · protein-protein
• A–B · 574 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 6NLL · 1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a… · 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 Q9HY79
• Elsewhere: RCSB PDB 6NLL · PDBe 6NLL · UniProt Q9HY79