Journal:FLS:1

Crystal structure of porcine pancreatic phospholipase A₂ in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione

K. V. Dileep, I. Tintu, P. K. Mandal, P. Karthe, M. Haridas and C. Sadasivan^[1]

Molecular Tour
Curcumin possesses anti-inflammatory activity. The binding of curcumin with PLA₂ was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, 2-methoxycyclohexa-2-5-diene-1,4-dione (MCW) (the photo-degraded product of curcumin) was fitted in the unexplained electron density. To understand the binding mode of actual curcumin, molecular docking studies was carried out. Both crystallographic and docked structures were superimposed with respect to the ligand position and identified that curcumin is binding in the hydrophobic cavity of PLA₂ with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA₂. The atomic coordinates have been deposited with Protein Data Bank (PDB ID: 3hsw).

1. ↑ Crystal structure of porcine pancreatic phospholipase a2 in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione. Dileep KV, Tintu I, Mandal PK, Karthe P, Haridas M, Sadasivan C. Frontiers In Life Sci. (2012) doi:http://dx.doi.org/10.1080/21553769.2012.689262