› 5kkn

X-ray diffraction
2.6Å resolution

Crystal structure of human ACC2 BC domain in complex with ND-646, the primary amide of ND-630

Released:
DOI: 10.2210/pdb5kkn/pdb
PDB entry 5kkn coloured by chain, front view.
PDB entry 5kkn coloured by chain, side view.
PDB entry 5kkn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats.
Harriman G, Greenwood J, Bhat S, Huang X, Wang R, Paul D, Tong L, Saha AK, Westlin WF, Kapeller R, Harwood HJ
Proc Natl Acad Sci U S A 113 E1796-805 (2016)
PMID: 26976583

Function and Biology Details

Reaction catalysed: 
ATP + acetyl-CoA + HCO(3)(-) = ADP + phosphate + malonyl-CoA
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-126388 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetyl-CoA carboxylase 2 Chains: B, C
Molecule details ›
Chains: B, C
Length: 540 amino acids
Theoretical weight: 60.09 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O00763 (Residues: 238-760; Coverage: 21%)
Gene names: ACACB, ACC2, ACCB
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 6U3 2 x 6U3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P42212
Unit cell:
a: 141.671Å b: 141.671Å c: 163.188Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.222 0.22 0.266
Expression system: Escherichia coli

Quick links

Citations

51 review citations

Nonalcoholic Fatty Liver Disease as a Nexus of Metabolic and Hepatic Diseases.
Samuel et al. (2018)
50 more

2 mentions without citation

A Comprehensive Survey of Prospective Structure-Based Virtual Screening for Early Drug Discovery in the Past Fifteen Years.
Zhu et al. (2022)
1 more