› 4gqi

X-ray diffraction
1.95Å resolution

Synthesis of novel MT3 receptor ligands via unusual Knoevenagel condensation

Released:
DOI: 10.2210/pdb4gqi/pdb
PDB entry 4gqi coloured by chain, front view.
PDB entry 4gqi coloured by chain, side view.
PDB entry 4gqi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Volkova MS, Jensen KC, Lozinskaya NA, Sosonyuk SE, Proskurnina MV, Mesecar AD, Zefirov NS
Bioorg Med Chem Lett 22 7578-81 (2012)
PMID: 23131339

Function and Biology Details

Reaction catalysed: 
1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide + a quinone = 1-(beta-D-ribofuranosyl)nicotinamide + a quinol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147595 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Ribosyldihydronicotinamide dehydrogenase [quinone] Chains: A, B
Molecule details ›
Chains: A, B
Length: 230 amino acids
Theoretical weight: 25.85 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P16083 (Residues: 2-231; Coverage: 100%)
Gene names: NMOR2, NQO2
Sequence domains: Flavodoxin-like fold
Structure domains: Rossmann fold

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD
3 bound ligands:
Ligand ZN 2 x ZN
Ligand GOL 1 x GOL
Ligand M49 2 x M49
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 55.879Å b: 82.764Å c: 106.353Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.167 0.21
Expression system: Escherichia coli

Quick links

Citations

6 citation in other articles

A mechanistic study of the Knoevenagel condensation reaction: new insights into the influence of acid and base properties of mixed metal oxide catalysts on the catalytic activity.
Li et al. (2017)
5 more