Molecular dynamics analysis of conserved water mediated inter-domain recognition of His667-Trp669 in human ceruloplasmin

Abstract

The human ceruloplasmin (hCP) is the copper containing ferroxidase enzyme with multifunctional activities (NO-oxidase, NO2-synthase, oxidation of neurotransmitters including antioxidants). Therefore, it is of interest to probe the multi-domain hCP using molecular dynamics simulation. Results explain the role played by several conserved water centers in the intra and inter-domain recognition through H-bond interaction with the interacting residues. We observed seventeen conserved water centers in the inter-domain recognition. We show that five invariant water centers W13, W14, W18, W23 and W26 connect the Domain 5 to Domain 4 (D5