› 4uy1

X-ray diffraction
2.2Å resolution

Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors

Released:
DOI: 10.2210/pdb4uy1/pdb
PDB entry 4uy1 coloured by chain, front view.
PDB entry 4uy1 coloured by chain, side view.
PDB entry 4uy1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening.
Chen H, Knerr L, Åkerud T, Hallberg K, Öster L, Rohman M, Österlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C
Bioorg Med Chem Lett 24 5251-5 (2014)
PMID: 25316315

Function and Biology Details

Reaction catalysed: 
Phosphatidylcholine + H(2)O = 1-acylglycerophosphocholine + a carboxylate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127495 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Group 10 secretory phospholipase A2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 131 amino acids
Theoretical weight: 14.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O15496 (Residues: 43-165; Coverage: 92%)
Gene name: PLA2G10
Sequence domains: Phospholipase A2
Structure domains: Phospholipase A2 domain

Ligands and Environments

5 bound ligands:
Ligand CA 2 x CA
Ligand 1PE 3 x 1PE
Ligand DMS 7 x DMS
Ligand TJM 2 x TJM
Ligand PEG 6 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+
Spacegroup: P212121
Unit cell:
a: 27.765Å b: 86.6Å c: 104.187Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.187 0.23
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

pCRP-mCRP Dissociation Mechanisms as Potential Targets for the Development of Small-Molecule Anti-Inflammatory Chemotherapeutics.
Caprio et al. (2018)
1 more

4 mentions without citation

Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach.
Maurya et al. (2022)
3 more