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-6ad686db7847

Human gut 281 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.5804-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-5804-length-18075-cov-19.954717_7

Retrieval

E-value1.00e-08
Bitscore22.3
Identity to nearest0.219
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT87.8
RMSD to IsPETase18.90 Å
Aligned fraction0.215

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

Active site

TriadS168/D225/H258
Ser–His3.09 Å
His–Asp2.99 Å
Cleft width19.87 Å
Cleft depth3.5 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE260, TRP109, TRP121, TYR133, TYR192, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWVRRVLVGAAALAVLAGVAAVIGVGYYVGFPTAVGKEKTGYRTENLCVEYNGITLYGKALIPDGNGPFPTVLYAHGAESDYKADLTTLKSLAKSGIACYAFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIDAAKGWDFVDTDHLYLVGSSMGGATVATAAVTHSKDIRAIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQNLTDHYNTLRDDHAELIIYEGQPHVFTGKYKVQAARDIYQFFEETTV