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-89df35bc0336

Human gut 231 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.304301-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-304301-length-821-cov-2.603495_1

Retrieval

E-value3.40e-09
Bitscore23.9
Identity to nearest0.359
Nearest characterisedEC:A0A1V0A5L2

Structure

Methodesmfold
Mean pLDDT93.7
RMSD to IsPETase18.68 Å
Aligned fraction0.174

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

Active site

TriadS80/D128/H163
Ser–His3.01 Å
His–Asp3.13 Å
Cleft width17.77 Å
Cleft depth4.04 Å

Aromatic clamp: TRP161, TRP49, TRP87, TYR1, TYR171

Structure, superposed on IsPETase

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

Sequence

YLHGGSSCGTDNTAQMSEAGIDSISHYLAERKLAALLVVPQCSDRNRGWGGMSQVVKALIDELVSLQQIDPRRIYILGGSMGGTGTWKLLSDYPNFFAAGMPCAANPKGMSATNVATTPVYSVMGLADRIMNAEVRATAEAFVGQLVALGDEAELETVEGWSHEATCIQSYSAERLDWLFAHQLPLQTGIETVAAFESSNEGRWFTLQGVAIDKPKSRGIYIHGGKKVFVK