Crystal structure of rhodococcus jostii RHA1 ipdab cochea-CoA complex

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 23% strand (DSSP).

Ligands and binding sites

• F8G · S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3, 5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2, 4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name) · ligand · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B

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

1 interface between chains.

• A–B · 1998 Ų buried · 32 hydrogen bonds · protein-protein

Compared structures

• 6CO9 · Crystal structure of Rhodococcus jostii RHA1 IpdAB COCHEA-COA complex · the same entry in another collection · chain A against A, TM-score 1.00
• Q0S7P9 · AlphaFold monomer V2.0 prediction for cholesterol ring-cleaving hydrolase ipda subunit… · a predicted model of the same protein · chain A against A, TM-score 1.00
• Q0S7Q0 · AlphaFold monomer V2.0 prediction for cholesterol ring-cleaving hydrolase ipdb subunit… · a predicted model of the same protein · chain B 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 Q0S7P9
• Every structure of UniProt Q0S7Q0
• Elsewhere: RCSB PDB 6CO9 · PDBe 6CO9 · UniProt Q0S7P9 · UniProt Q0S7Q0