Crystal structure of 4'-phosphopantetheinyl transferase acps from vibrio cholerae O1 biovar eltor

Structure

x-ray diffraction · 4 distinct chains · 46% helix, 31% strand (DSSP).

Ligands and binding sites

• COA · Coenzyme A · ligand · 24 copies · chains A, C, B, D, F, R, E, G, I, H, J, L, K, Q, M, N, O, P, S, U, T, V, W, X
• A3P · Adenosine-3'-5'-diphosphate · ligand · chains N, O
• CA · Calcium ion · metal · 46 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X
• CL · Chloride ion · ion · 9 copies · chains A, C, E, G, J, L, M, P, T
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 16 copies · chains A, B, C, E, G, H, I, M, O, P, Q, R, S, U, V, W
• ACT · Acetate ion · additive · 8 copies · chains A, C, E, J, K, R, S, T, W
• MRD · (4R)-2-methylpentane-2,4-diol · additive · 6 copies · chains D, F, K, Q, L, N, T

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

Pockets

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

Interfaces

42 interfaces between chains.

• G–H · 905 Ų buried · 7 hydrogen bonds · protein-protein
• Q–R · 904 Ų buried · 11 hydrogen bonds · protein-protein
• P–Q · 892 Ų buried · 8 hydrogen bonds · protein-protein
• P–R · 883 Ų buried · 9 hydrogen bonds · protein-protein
• D–E · 882 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 48 modified (engineered).

Compared structures

• 3QMN · Crystal Structure of 4'-Phosphopantetheinyl Transferase AcpS from Vibrio cholerae O1… · the same entry in another collection · chain K against K, 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 Q9KPB6
• Elsewhere: RCSB PDB 3QMN · PDBe 3QMN · UniProt Q9KPB6