title: SInCRe-structural interactome computational resource for Mycobacterium tuberculosis.
abstract: We have developed an integrated database for Mycobacterium tuberculosis H37Rv (Mtb) that collates information on protein sequences, domain assignments, functional annotation and 3D structural information along with protein-protein and protein-small molecule interactions. SInCRe (Structural Interactome Computational Resource) is developed out of CamBan (Cambridge and Bangalore) collaboration. The motivation for development of this database is to provide an integrated platform to allow easily access and interpretation of data and results obtained by all the groups in CamBan in the field of Mtb informatics. In-house algorithms and databases developed independently by various academic groups in CamBan are used to generate Mtb-specific datasets and are integrated in this database to provide a structural dimension to studies on tuberculosis. The SInCRe database readily provides information on identification of functional domains, genome-scale modelling of structures of Mtb proteins and characterization of the small-molecule binding sites within Mtb. The resource also provides structure-based function annotation, information on small-molecule binders including FDA (Food and Drug Administration)-approved drugs, protein-protein interactions (PPIs) and natural compounds that bind to pathogen proteins potentially and result in weakening or elimination of host-pathogen protein-protein interactions. Together they provide prerequisites for identification of off-target binding.
authors.affiliation: Department of Biochemistry and Indian Institute of Science Mathematics Initiative, Indian Institute of Science, Bangalore, India.
authors.forename: Rahul
authors.initials: R
authors.lastname: Metri
authors.affiliation: Department of Biochemistry and National Centre for Biological Sciences, TIFR, UAS-GKVK Campus, Bellary Road, Bangalore, India.
authors.forename: Sridhar
authors.initials: S
authors.lastname: Hariharaputran
authors.affiliation: Indian Institute of Science Mathematics Initiative, Indian Institute of Science, Bangalore, India, Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India, and.
authors.forename: Gayatri
authors.initials: G
authors.lastname: Ramakrishnan
authors.affiliation: Department of Biochemistry and.
authors.forename: Praveen
authors.initials: P
authors.lastname: Anand
authors.affiliation: National Centre for Biological Sciences, TIFR, UAS-GKVK Campus, Bellary Road, Bangalore, India.
authors.forename: Upadhyayula S
authors.initials: US
authors.lastname: Raghavender
authors.affiliation: Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge, UK.
authors.forename: Bernardo
authors.initials: B
authors.lastname: Ochoa-Montaño
authors.affiliation: Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge, UK.
authors.forename: Alicia P
authors.initials: AP
authors.lastname: Higueruelo
authors.affiliation: National Centre for Biological Sciences, TIFR, UAS-GKVK Campus, Bellary Road, Bangalore, India.
authors.forename: Ramanathan
authors.initials: R
authors.lastname: Sowdhamini
authors.affiliation: Department of Biochemistry and.
authors.forename: Nagasuma R
authors.initials: NR
authors.lastname: Chandra
authors.affiliation: Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge, UK.
authors.forename: Tom L
authors.initials: TL
authors.lastname: Blundell
authors.affiliation: Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India, and ns@mbu.iisc.ernet.in.
authors.forename: Narayanaswamy
authors.initials: N
authors.lastname: Srinivasan
mesh_terms: D000465:Algorithms; D000995:Antitubercular Agents / Q000737:chemistry / Q000378:metabolism; D001426:Bacterial Proteins / Q000235:genetics / Q000378:metabolism; D003198:Computer Simulation; D030562:Databases, Protein; D009169:Mycobacterium tuberculosis / Q000235:genetics / Q000378:metabolism; D017434:Protein Structure, Tertiary
chemical_list: D000995:Antitubercular Agents; D001426:Bacterial Proteins