title: Domain wise docking analyses of the modular chitin binding protein CBP50 from Bacillus thuringiensis serovar konkukian S4.
abstract: This paper presents an in silico characterization of the chitin binding protein CBP50 from B. thuringiensis serovar konkukian S4 through homology modeling and molecular docking. The CBP50 has shown a modular structure containing an N-terminal CBM33 domain, two consecutive fibronectin-III (Fn-III) like domains and a C-terminal CBM5 domain. The protein presented a unique modular structure which could not be modeled using ordinary procedures. So, domain wise modeling using MODELLER and docking analyses using Autodock Vina were performed. The best conformation for each domain was selected using standard procedure. It was revealed that four amino acid residues Glu-71, Ser-74, Glu-76 and Gln-90 from N-terminal domain are involved in protein-substrate interaction. Similarly, amino acid residues Trp-20, Asn-21, Ser-23 and Val-30 of Fn-III like domains and Glu-15, Ala-17, Ser-18 and Leu-35 of C-terminal domain were involved in substrate binding. Site-directed mutagenesis of these proposed amino acid residues in future will elucidate the key amino acids involved in chitin binding activity of CBP50 protein.
authors.affiliation: Department of Bioinformatics and Biotechnology, Faculty of Science & Technology, Government College University Faisalabad, Faisalabad, Pakistan.
authors.forename: Ujala
authors.initials: U
authors.lastname: Sehar
authors.forename: Muhammad Aamer
authors.initials: MA
authors.lastname: Mehmood
authors.forename: Khadim
authors.initials: K
authors.lastname: Hussain
authors.forename: Salman
authors.initials: S
authors.lastname: Nawaz
authors.forename: Shahid
authors.initials: S
authors.lastname: Nadeem
authors.forename: Muhammad Hussnain
authors.initials: MH
authors.lastname: Siddique
authors.forename: Habibullah
authors.initials: H
authors.lastname: Nadeem
authors.forename: Munazza
authors.initials: M
authors.lastname: Gull
authors.forename: Niaz
authors.initials: N
authors.lastname: Ahmad
authors.forename: Iqra
authors.initials: I
authors.lastname: Sohail
authors.forename: Saba Shahid
authors.initials: SS
authors.lastname: Gill
authors.forename: Summera
authors.initials: S
authors.lastname: Majeed
keywords: CBP50; homology modeling; molecular docking; substrate-protein interaction