Marc C. Deller, D.Phil.
marcdeller.com eloratherapeutics.com marc@marcdeller.com GitHub DOI 10.5281/zenodo.21807353 
########     ###    ##    ## ########  ######  
##     ##   ## ##   ###   ##    ##    ##    ## 
##     ##  ##   ##  ####  ##    ##    ##       
########  ##     ## ## ## ##    ##     ######  
##        ######### ##  ####    ##          ## 
##        ##     ## ##   ###    ##    ##    ## 
##        ##     ## ##    ##    ##     ######

PETase ANnotation and Triage System

Nature's solution to a human-made problem, and structural learnings from Nature

PANTS-547f14279971

Human gut 344 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.27963-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-27963-length-7674-cov-9.717388_5

Retrieval

E-value7.20e-11
Bitscore29.4
Identity to nearest0.286
Nearest characterisedEC:A0A7C9NKH2

Structure

Methodesmfold
Mean pLDDT82.3
RMSD to IsPETase19.56 Å
Aligned fraction0.189

Aligned fraction is a length-normalised gemmi superposition statistic, not a true TM-score.

Active site

TriadS241/D291/H322
Ser–His2.94 Å
His–Asp3.13 Å
Cleft width16.9 Å
Cleft depth4.39 Å

Aromatic clamp: PHE182, PHE286, PHE323, TRP210, TYR162, TYR330

Structure, superposed on IsPETase

Catalytic triad drawn as ball-and-stick from the measured residues.

Sequence

MKKKSIIFTIICILTLFIVIISIVIGIKRTKTTVPTSGSAKKQHEKIVPDTPSEHNITKTDSTTTDDTTKTDDTTTHSESNLKTAPHSTEPVLTPAKQGKVPTASTPEPTESKPDTVIPAAPAIEPTVPNKTASMDKYTSQGLRYWLYTPENPSDNMPLIVYLHGSSCKGDNLDQLLDIDGFPKWLYDGQIGKPSAYILIPQLSSTQKEWNDIGSSLITLIDEVAANYKIDTNNISLTGHSMGGTGTLMLAKAYPDTFSRIAPCSGSIRITNDDLTIFQNMAVWAFVGSEDTIVDPKSSIYFVNKLSEIGNARLTQFDGATHFDVPALVYLNNKINIIDWLING