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-b7f1f487e981

Compost 225 aa · assembly ERZ794970_FASTA_CDS_annotated · contig ERZ794970.4307-NODE-4307-length-5552-cov-8.067309_3

Retrieval

E-value4.70e-08
Bitscore20.1
Identity to nearest0.312
Nearest characterisedEC:A0A7W3LR11

Structure

Methodesmfold
Mean pLDDT93.6
RMSD to IsPETase14.53 Å
Aligned fraction0.200

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

Active site

TriadS100/D155/H183
Ser–His2.97 Å
His–Asp2.95 Å
Cleft width22.33 Å
Cleft depth2.93 Å

Aromatic clamp: PHE149, PHE185, PHE57, PHE68, TYR122, TYR124, TYR59, TYR61

Structure, superposed on IsPETase

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

Sequence

MTRFVLDTDAGGVPAVLEGDGQTGILLATGAGAGQDHPGVAGLRTRLAASGYRVMTFEYAYRAAGRPFPDRQPKLLAVHRAAARRLRDEVGERLVLAGRSMGGRMSTILAAEGEPCAAVVVYGYPLHPPGKPDRLRVDHLPRIPVPALFISGDHDALAPPEAIRRHLEPLPAATVAWIEGADHSFRRRGTAPEAMLDELARITTEWLSATIGPGLADAGPGRDNP