› 4i42

X-ray diffraction
1.85Å resolution

E.coli. 1,4-dihydroxy-2-naphthoyl coenzyme A synthase (ecMenB) in complex with 1-hydroxy-2-naphthoyl-CoA

Released:
DOI: 10.2210/pdb4i42/pdb
PDB entry 4i42 coloured by chain, front view.
PDB entry 4i42 coloured by chain, side view.
PDB entry 4i42 coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme A synthase from the crotonase fold superfamily.
Sun Y, Song H, Li J, Li Y, Jiang M, Zhou J, Guo Z
PLoS One 8 e63095 (2013)
PMID: 23658663

Function and Biology Details

Reaction catalysed: 
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA = 1,4-dihydroxy-2-naphthoyl-CoA + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-142210 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
1,4-dihydroxy-2-naphthoyl-CoA synthase Chains: A, B, C, D, E, F, G, H, I, J, K, L
Molecule details ›
Chains: A, B, C, D, E, F, G, H, I, J, K, L
Length: 285 amino acids
Theoretical weight: 31.67 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli
UniProt:
  • Canonical: P0ABU0 (Residues: 1-285; Coverage: 100%)
Gene names: JW2257, b2262, menB
Sequence domains: Enoyl-CoA hydratase/isomerase
Structure domains:

Ligands and Environments


Cofactor: Ligand 1HA 11 x 1HA
7 bound ligands:
Ligand EDO 18 x EDO
Ligand SO4 13 x SO4
Ligand CL 19 x CL
Ligand BCT 7 x BCT
Ligand GOL 21 x GOL
Ligand PEG 10 x PEG
Ligand BTB 3 x BTB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P212121
Unit cell:
a: 82.646Å b: 141.659Å c: 288.477Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.154 0.154 0.182
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

A Methyl 4-Oxo-4-phenylbut-2-enoate with in Vivo Activity against MRSA that Inhibits MenB in the Bacterial Menaquinone Biosynthesis Pathway.
Matarlo et al. (2016)
1 more

1 mention without citation

Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme A synthase from the crotonase fold superfamily.
Sun et al. (2013)