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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)
    ×

    Server Rules

    General

    • No more than 1 job can be submitted at a time for each user.
    • Overall, a maximum of 10 jobs can be run at any given time. Pending jobs will be submitted in the order they were received.
    • E-mails must be provided by the user and also be in the correct format.
    • A GPCR name can be optionally provided by the user. If none is provided, it will default to 'n/a'.

    Job Input

    • Only GPCRs between 250 and 1,000 residues in length are accepted. Also, please use the 20 standard amino acids.
    • We only accept GPCR's with 7 transmembrane domains. Please ensure that your GPCR is actually a GPCR. We use TMHMM to predict transmembrane domains, so if your GPCR does not meet our requirements, it would be advisable to manually define the regions.
    • Ensure that your FASTA or PDB file is in the correct format.
    • Submitted PDB files should be edited to only contain one chain.
    ×

    Format of Input for Transmembrane Domains

    Example

    1 64 98 SPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRY
    2 102 136 KTATNIYIFNLALADALATSTLPFQSVNYLMGTWP
    3 138 170 GTILCKIVISIDYYNMFTSIFTLCTMSVDRYIA
    4 181 212 RTPRNAKIINVCNWILSSAIGLPVMFMATTKY
    5 226 260 PTWYWENLLKICVFIFAFIMPVLIITVCYGLMILR
    6 275 311 RNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIP
    7 310 343 IPETTFQTVSWHFCIALGYTNSCLNPVLYAFLDE

    Explanation

    Each line is composed of four columns separated by a tab. The columns are as follows:

    1. Transmembrane Domain Number
    2. Starting Residue Number
    3. Ending Residue Number
    4. Amino Acid Sequence
    ×

    Format of Input for Binding Site Residues

    Example

    145,149,150,153,154,235,238,242,243,295,298,299,302,324,328

    Explanation

    Each number designates the position of the amino acid, separated by commas. Please do not include any spaces.

    Reference

    • Wallace K.B. Chan, Yang Zhang. Virtual screening of human Class-A GPCRs using ligand profiles built on multiple ligand-receptor interactions. Journal of Molecular Biology, 432: 4872-4890 (2020). [PDF] [Support Information]

    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.

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