› 6ljs

X-ray diffraction
1.75Å resolution

Crystal structure of human FABP4 in complex with a novel inhibitor

Released:
DOI: 10.2210/pdb6ljs/pdb
PDB entry 6ljs coloured by chain, front view.
PDB entry 6ljs coloured by chain, side view.
PDB entry 6ljs coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
Su H, Zou Y, Chen G, Dou H, Xie H, Yuan X, Zhang X, Zhang N, Li M, Xu Y
J Med Chem 63 4090-4106 (2020)
PMID: 32202425

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: 152 amino acids
Theoretical weight: 16.91 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

Ligands and Environments

2 bound ligands:
Ligand EHR 1 x EHR
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL18U1
Spacegroup: P212121
Unit cell:
a: 32.291Å b: 53.814Å c: 75.177Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.182 0.224
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Fragment-to-Lead Medicinal Chemistry Publications in 2020.
de Esch et al. (2022)
2 other articles

1 mention without citation

Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors.
Tomarchio et al. (2023)