1.50 a resolution structure of bfrb (C89S/K96C) from pseudomonas aeruginosa in complex with a small molecule fragment (analog 1)

Structure

x-ray diffraction · 1 distinct chain · 78% helix, 0% strand (DSSP).

Ligands and binding sites

• KT7 · 5-hydroxy-1H-isoindole-1,3(2H)-dione · ligand · 3 copies · chains A, B, C, D
• HEM · Protoporphyrin IX containing Fe · ligand · 3 copies · chains A, B, C, D
• K · Potassium ion · metal · chains B, C, D
• SO4 · Sulfate ion · ion · 11 copies · chains A, D, B, C
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 4 copies · chains A, D, B, C

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

Pockets

7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 907 Ų buried · 13 hydrogen bonds · protein-protein
• A–D · 505 Ų buried · 7 hydrogen bonds · protein-protein
• C–D · 495 Ų buried · 9 hydrogen bonds · protein-protein
• B–D · 491 Ų buried · 7 hydrogen bonds · protein-protein
• B–C · 48 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6NLG · 1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in 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 Q9HY79
• Elsewhere: RCSB PDB 6NLG · PDBe 6NLG · UniProt Q9HY79