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-a476a11c65cd

Marine plastisphere 247 aa · assembly ERZ21854028_FASTA_predicted_cds · contig ERZ21854028.13034-NODE-13035-length-2175-cov-3.254245_2

Retrieval

E-value3.20e-08
Bitscore20.7
Identity to nearest0.272
Nearest characterisedEC:A0A853BQM0

Structure

Methodesmfold
Mean pLDDT91.2
RMSD to IsPETase9.49 Å
Aligned fraction0.196

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

Active site

TriadS146/D194/H226
Ser–His2.89 Å
His–Asp3.18 Å
Cleft width20.15 Å
Cleft depth4.05 Å

Aromatic clamp: PHE110, PHE150, PHE189, PHE227, PHE61, TRP107, TRP153, TRP200, TRP56, TYR78

Structure, superposed on IsPETase

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

Sequence

MESPIINRVNKINHYVADHFWLDQFEAREFKSGKKELNYRFFQPTEGTGPYPLVLWLHGLFGRGDHNESQIKAGHNSYGPAYFSHPDRQKEFPCYVLAPQCPSGRLWIKFRNNTSTRYLRWVMDLLAEIQDRYEVDPSRIYVAGQSMGGFATWVLLAEYPHRFAGAIPICGGAPHRKLKRRMETPVWAFHGDKDKLVRPWRTRLAVKASEHRDVEVKFTYYADSGHFIGPKVFAEPELESWLFSHSR