Crystal structure of pqsbc (C129A) mutant from pseudomonas aeruginosa (crystal form 1)

Structure

x-ray diffraction · 4 distinct chains · 29% helix, 27% strand (DSSP).

Ligands and binding sites

• SO4 · Sulfate ion · ion · 15 copies · chains A, B, C, D
• MRD · (4R)-2-methylpentane-2,4-diol · additive · 2 copies · chains A, C
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B, C, D
• PEG · Di(hydroxyethyl)ether · additive · chains B
• EDO · 1,2-ethanediol · additive · chains C

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

Pockets

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

Interfaces

5 interfaces between chains.

• A–B · 2287 Ų buried · 36 hydrogen bonds · protein-protein
• C–D · 2243 Ų buried · 34 hydrogen bonds · protein-protein
• B–C · 627 Ų buried · 8 hydrogen bonds · protein-protein
• A–D · 594 Ų buried · 6 hydrogen bonds · protein-protein
• B–D · 208 Ų buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (oxidation).

Compared structures

• 6ET0 · Crystal structure of PqsBC (C129A) mutant from Pseudomonas aeruginosa (crystal form 1) · the same entry in another collection · chain D against D, TM-score 1.00
• Q9I4X2 · AlphaFold monomer V2.0 prediction for 2-heptyl-4(1H)-quinolone synthase subunit pqsb… · a predicted model of the same protein · chain B against A, TM-score 0.98
• Q9I4X1 · AlphaFold monomer V2.0 prediction for 2-heptyl-4(1H)-quinolone synthase subunit pqsc… · a predicted model of the same protein · chain C against A, TM-score 0.97

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• Elsewhere: RCSB PDB 6ET0 · PDBe 6ET0 · UniProt Q9I4X1 · UniProt Q9I4X2