Computational protocol: New Kunitz-Type HCRG Polypeptides from the Sea Anemone Heteractis crispa

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Protocol publication

[…] The spatial structure models of HCRG1 and HCRG2 polypeptides were generated using Modeller 9.11 and Chimera 1.9 programs [,]. The atomic coordinates of ShPI-1 (PDB ID 1SHP) from the sea anemone S. helianthus, which is the only known spatial structure of a protease inhibitor to date, was established by 1H-NMR spectroscopy [] and used as a template (the identity between ShPI-1 and HCRG1 or HCRG2 is 75% and 80%, respectively). The quality of the models was tested using a web server PROCHECK []. [...] Models of spatial structure of complexes HCRG1 and HCRG2 with the experimentally established structures of serine proteases have been constructed via “blind” molecular docking by the PIPER program with clusterization thought the instrumentality of ClusPro 2.0 server [,]. […]

Pipeline specifications

Software tools PIPER, Cluspro
Application Protein interaction analysis
Diseases Neoplasms, Drug-Related Side Effects and Adverse Reactions
Chemicals Nitric Oxide