Marc C. Deller, D.Phil.
marcdeller.com eloratherapeutics.com marc@marcdeller.com GitHub DOI 10.5281/zenodo.21807353 
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PETase ANnotation and Triage System

Nature's solution to a human-made problem, and structural learnings from Nature

PANTS-c6ca1161ffce

Compost 339 aa · assembly ERZ10545954_FASTA_predicted_cds · contig ERZ10545954.152-NODE-152-length-32744-cov-20.228456_8

Retrieval

E-value7.50e-13
Bitscore35.9
Identity to nearest0.305
Nearest characterisedEC:D1A646

Structure

Methodesmfold
Mean pLDDT81.4
RMSD to IsPETase16.33 Å
Aligned fraction0.200

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

Active site

TriadS232/D287/H319
Ser–His2.82 Å
His–Asp3.22 Å
Cleft width22.11 Å
Cleft depth1.96 Å

Aromatic clamp: PHE105, PHE149, PHE265, TRP129, TYR124, TYR130, TYR240

Structure, superposed on IsPETase

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

Sequence

MSTISVRVGLVAALLGVSLIASAQVAAPQPAAPPAAAPNAAPPGPPRAPTPLDPRVQQRTYTFKDTNEVLPYAVFVSSKVTKDRKNPLIVALHGLGGDQNTMMRFGSVEAAEEGGYILVTPMGYNSSGWYGAPASMAAGTGGANGGVGFGGPPRGGAGGPPGAGGPPGAGGPPGAGPGGPPRGPGADRPIPTTLGVSNEVSQRSEKDVMTVLDMIRKEFNVDEKRIYIMGHSMGGAGAIYLGVKHPSIFSGIGAIAPAHAPAGIFPQNYSLAPARNTPMIIVQGDQDPLVPVAGVRQWIDQMKELKITHQYIERAGGDHGTVLNDVPQVIAFFTQHAKK