GPCR-I-TASSER is a hybrid method designed for 3D structure prediction of G protein-coupled receptors. As shown in Figure 1, the GPCR-I-TASSER pipeline consits of three steps: (1) generation of the transmembrane helix framework; (2) I-TASSER based fragment structure reassembly simulations; (3) model selection and fragment-guided atomic structure refinement.
In the first step, LOMETS is exploited to thread the sequence to the PDB library for template and super secondary structure identification. If close homologous templates are not available, an ab initio folding program is used to assembly artificial helices into a 7-TM-helix bundle from scratch. The ab initio bundle, the LOMETS alignments and the sparse restraints collected from mutagensis data in GPCR-RD will be used as input of the next step of structure assembly simulations (see Figure 1 below).
The GPCR-I-TASSER has been applied to modell all the GPCR sequences in the human genome, with the updated structure models deposited in GPCR-HGmod database.
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