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This is a theoretically derived homology model of SARs CoV-2's nsp12 replicase made from the sequence of; R1AB_WCPV Replicase polyprotein 1ab (R1ab) available at: https://viralzone.expasy.org/8996
I used Protein data Bank entry " 6nur.pdb " chain A, a structure of SAR-CoV's ns12 replicase as a template (1).
I made this homology model, out of interest, with Bioinfomatics Toolkit (https://toolkit.tuebingen.mpg.de/), toward the end of my last academic position (2).
Virtual Screening for potentially inhibitory compounds is currently underway, using this model. Please email tcomollo@fatsilicodatapharm.com for collaboration and data sharing. In advance of your contact; THANK YOU!!!
SARS CoV-2 nsp12 Replicase homology model
SARS CoV-2 nsp12 Replicase homology model
4/7/2020 UPDATE on currently available data... A different group, Gao et al., has solved a Cryo-EM structure available in the Protein Data Bank as of early April. The link is:
A structural alignment of FSDP's homology model vs Gao et al.'s ns12 (yellow) is shown at right. FSDP's model was extremely close. Root mean square deviation (RSMD) of ~ 0.66 angstroms as calculated by DEEPVIEW.
Virtual screening is progressing...
4/8/2020 UPDATE
A newer structure is available form GAO et al...
https://www.rcsb.org/structure/7btf
SARS CoV-2 nsp12 Replicase homology model
SARS CoV-2 nsp12 Replicase homology model
VS
VS
nsp12 from PDB 6M71
nsp12 from PDB 6M71
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