title: Lead discovery and in silico 3D structure modeling of tumorigenic FAM72A (p17).
abstract: FAM72A (p17) is a novel neuronal protein that has been linked to tumorigenic effects in non-neuronal tissue. Using state of the art in silico physicochemical analyses (e.g., I-TASSER, RaptorX, and Modeller), we determined the three-dimensional (3D) protein structure of FAM72A and further identified potential ligand-protein interactions. Our data indicate a Zn(2+)/Fe(3+)-containing 3D protein structure, based on a 3GA3_A model template, which potentially interacts with the organic molecule RSM ((2s)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl] butanamide). The discovery of RSM may serve as potential lead for further anti-FAM72A drug screening tests in the pharmaceutical industry because interference with FAM72A's activities via RSM-related molecules might be a novel option to influence the tumor suppressor protein p53 signaling pathways for the treatment of various types of cancers.
authors.affiliation: Graduate School of Biomedical Science and Engineering, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul, 133-791, Republic of Korea.
authors.forename: Subrata
authors.initials: S
authors.lastname: Pramanik
authors.forename: Arne
authors.initials: A
authors.lastname: Kutzner
authors.forename: Klaus
authors.initials: K
authors.lastname: Heese
mesh_terms: D001665:Binding Sites; D002352:Carrier Proteins / Q000737:chemistry*; D055808:Drug Discovery; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D008565:Membrane Proteins; D062105:Molecular Docking Simulation; D009363:Neoplasm Proteins / Q000737:chemistry*; D011485:Protein Binding; D017433:Protein Structure, Secondary; D040681:Structural Homology, Protein
chemical_list: D002352:Carrier Proteins; C531184:FAM72A protein, human; D008024:Ligands; D008565:Membrane Proteins; D009363:Neoplasm Proteins