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-8c53696b8231

Compost 223 aa · assembly ERZ794971_FASTA_CDS_annotated · contig ERZ794971.25378-NODE-25378-length-2156-cov-2.796763_2

Retrieval

E-value6.80e-09
Bitscore22.9
Identity to nearest0.314
Nearest characterisedEC:A0ABP6KM42

Structure

Methodesmfold
Mean pLDDT90.7
RMSD to IsPETase11.11 Å
Aligned fraction0.174

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

Active site

TriadS120/D168/H200
Ser–His3.05 Å
His–Asp3.14 Å
Cleft width17.68 Å
Cleft depth4.54 Å

Aromatic clamp: PHE163, PHE45, PHE88, TRP127, TRP203, TRP89, TYR124, TYR207, TYR62

Structure, superposed on IsPETase

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

Sequence

MRHMSRQRAERLNRTLSKQVDLDYLLYMPDGCHEQTEQKWPLILFLHGMNQRGNDVQLIKKYGIPKVAEEQPDFPFIAVSPQCPESMFWPLETDALNALLDEVIAKYPVDPDRVYLTGLSMGGYGTWTLATVSPERFAAIAPICGGGIPVMASQLKDVPVWAFHGAKDDVVPLSESERMVEALKACGAEVRFTVYPEAAHDAWTETYNNEALYDWFLSHKRKK