› 5edc

X-ray diffraction
1.29Å resolution

human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A

Released:
DOI: 10.2210/pdb5edc/pdb
PDB entry 5edc coloured by chain, front view.
PDB entry 5edc coloured by chain, side view.
PDB entry 5edc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Real-World Perspective on Molecular Design.
Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M
J Med Chem 59 4087-102 (2016)
PMID: 26878596

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147213 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Fatty acid-binding protein, adipocyte Chain: A
Molecule details ›
Chain: A
Length: 133 amino acids
Theoretical weight: 14.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P15090 (Residues: 1-132; Coverage: 100%)
Gene name: FABP4
Sequence domains: Lipocalin / cytosolic fatty-acid binding protein family
Structure domains: Lipocalin

Ligands and Environments

2 bound ligands:
Ligand 5M7 1 x 5M7
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 32.414Å b: 53.6Å c: 74.488Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.157 0.156 0.189
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.
Persico et al. (2016)
2 more

2 mentions without citation

Molecular Dynamics Exploration of Selectivity of Dual Inhibitors 5M7, 65X, and 65Z toward Fatty Acid Binding Proteins 4 and 5.
Yan et al. (2018)
1 more