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-3ca70320fa22

Human gut 196 aa · assembly ERZ4560756_FASTA_predicted_cds · contig ERZ4560756.109791-Hadza-MoBio-hadza-E-H-G-1-1731--NODE-109791-length-1213-cov-40.676056_2

Retrieval

E-value8.90e-10
Bitscore25.8
Identity to nearest0.267
Nearest characterisedHGMP02

Structure

Methodesmfold
Mean pLDDT85.4
RMSD to IsPETase12.74 Å
Aligned fraction0.192

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

Active site

TriadS83/D140/H173
Ser–His3.08 Å
His–Asp3.01 Å
Cleft width18.98 Å
Cleft depth2.97 Å

Aromatic clamp: PHE175, PHE19, PHE21, PHE37, TRP24, TRP36, TYR107, TYR48

Structure, superposed on IsPETase

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

Sequence

ADMTTLKSLAMSGVACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQDLTAHYNTLRDDHAELILYEGQPHVFMGKYKVLAAKEIYRFLKEVAS