Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

Welcome to MAGELLAN (Michigan G protein-coupled Receptor Ligand-Based Virtual Screen), a hierarchical ligand-based virtual screening pipeline developed for screening Class A G protein-coupled receptors (GPCR). The core of this pipeline is the construction of a composite ligand profile, represented by 1024xN matrix, that is collected from homologous ligand-GPCR complexes detected by five sequence and structure comparison algorithms. Active GPCR compounds are then prioritized by threading the ligand profile through large-scale compound databases. Employing a chemogenomics approach, MAGELLAN is most suitable for orphan GPCRs, those which do not have any known endogenous ligands ()

MAGELLAN Online Server

Copy and paste your sequence below in FASTA format:
(Click here for an example input)

Or you can upload the FASTA file from your computer:

  • Annotated transmembrane domains of your GPCR [Format]
  • Upload GPCR structure in PDB format:
  • Position of binding site residues [Format]
  • E-mail: (mandatory)

    GPCR Name: (optional)

    Reference

      WKB Chan, Y Zhang. Virtual screening and deorphanization of human Class-A GPCRs using ligand profiles built on multiple ligand-receptor interactions. JMB, in press, 2020.

    About

    What is MAGELLAN?

    MAGELLAN is a chemogenomic, ligand-profile based virtual screening algorithm designed specifically for Class A G protein-coupled receptors (GPCR). It allows users to screen against ZINC12 database in order to find compounds that could potentially interact with your GPCR of itnerest. As our algorithm operates on the principle that similar receptors bind similar ligands, MAGELLAN is most applicable for studies investigating orphan GPCR's. The flowchart of the MAGELLAN is dipicted in Figure 1 below.


    Figure 1. Flowchart of MAGELLAN pipeline for ligand-profile based virtual screening.

    Server Features

    A number of services are available to the user on the web server:

    • MAGELLAN Online Server - Users can submit a FASTA file of their GPCR of interest to the server. Upon completion, the user will get back the top 1% of the ranked compounds from ZINC12 database. Additionally, the chemical structures for the top 100 compounds will be displayed for visual inspection.
    • Virtual Screening Results - 717 human, Class A GPCR's have been pre-screened, and the results have been uploaded to the server. Users can browse based on subfamily and access data in the same fashion as with the user-submitted jobs.
    • Ligand Sets - Users can download ligand sets generated with a variety of filtration settings. In addition to Class A, the other classes of GPCR's have also been provided for download.

    Virtual Screening Results

    All human, class A GPCRs were screened against the clean, druglike subset of ZINC12 database in this study. In total, there were 717 GPCRs. For space reasons on the server, only the top 1% of the ranked results are given.

    Please select a GPCR from the dropdown menu and click 'Submit':

    Ligand Sets

    Select a ligand set:

    Select a GPCR Class and click 'Submit':

    These are sets of bioactive ligands that have been filtered for activity. Ligands with bioactivities over 1 μM (Kd/Ki/IC50/EC50) have been removed. Sets were generated with the same method as that of DUD-E; please refer to Mysinger et al, J. Med. Chem., 2012 (link) for further details.

    Select a GPCR Class and click 'Submit':




    These are sets of bioactive ligands that have been filtered for activity. Ligands with bioactivities over 10 μM (Kd/Ki) or over 20 μM (IC50/EC50) have been removed.



    Select a GPCR Class and click 'Submit':

    These are sets of inactive ligands that have been filtered for inactivity. Ligands with bioactivities below 10 μM (Kd/Ki) or over 20 μM (IC50/EC50) have been removed.

    yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218