E.COLI. 1,4-dihydroxy-2-naphthoyl coenzyme a synthase (ecmenb) in complex with 1-hydroxy-2-naphthoyl-CoA

Structure

x-ray diffraction · 4 distinct chains · 46% helix, 18% strand (DSSP).

Ligands and binding sites

• 1HA · 1-hydroxy-2-naphthoyl-CoA · ligand · 11 copies · chains A, F, B, D, C, E, G, J, L, H, I, K
• BCT · Bicarbonate ion · ligand · 7 copies · chains A, B, D, F, I, J
• CL · Chloride ion · ion · 19 copies · chains A, C, D, B, E, F, G, H, I, J, K, L
• SO4 · Sulfate ion · ion · 13 copies · chains A, B, C, D, E, F, G, H, K, L, I
• GOL · Glycerol · additive · 21 copies · chains B, E, C, D, A, F, G, I, J, L, H, K
• EDO · 1,2-ethanediol · additive · 18 copies · chains A, J, B, C, D, E, G, K, H, I, L
• PEG · Di(hydroxyethyl)ether · additive · 10 copies · chains B, D, C, E, A, F, H, J, I, K, G, L
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 3 copies · chains A, C, D, B, E, F, G, I, J

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

Pockets

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

Interfaces

28 interfaces between chains.

• I–K · 2575 Ų buried · 40 hydrogen bonds · protein-protein
• A–F · 2573 Ų buried · 41 hydrogen bonds · protein-protein
• G–L · 2569 Ų buried · 38 hydrogen bonds · protein-protein
• H–J · 2527 Ų buried · 41 hydrogen bonds · protein-protein
• C–E · 2521 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 4I42 · E.coli. 1,4-dihydroxy-2-naphthoyl coenzyme A synthase (ecMenB) in complex with… · the same entry in another collection · chain L against L, 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 P0ABU0
• Elsewhere: RCSB PDB 4I42 · PDBe 4I42 · UniProt P0ABU0