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-b604508bed3b

Human gut 120 aa · assembly ERZ652636_FASTA_predicted_cds · contig ERZ652636.20769-NODE-20769-length-537-cov-1.73444_2

Retrieval

E-value3.10e-11
Bitscore30.6
Identity to nearest0.279
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT91.7
RMSD to IsPETase6.58 Å
Aligned fraction0.121

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

Active site

TriadS17/D65/H97
Ser–His3.11 Å
His–Asp3.15 Å
Cleft width15.5 Å
Cleft depth7.08 Å

Aromatic clamp: PHE104, PHE60, TRP100, TYR24

Structure, superposed on IsPETase

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

Sequence

LVMPEVDTQRVYIIGLSMGAMGTYDLVVRYPEIFAAAVPICGTVNPSRLSVAKDVKFRIFHGDADDVVPVKGSREAYKALKAAGADVEYIEFPGCNHGSWNPAFNYPGFMDWLFKQKKKR