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-97f7168bbc5c

Compost 211 aa · assembly ERZ794971_FASTA_CDS_annotated · contig ERZ794971.20987-NODE-20987-length-2532-cov-2.370206_1

Retrieval

E-value6.20e-07
Bitscore16.4
Identity to nearest0.280
Nearest characterisedEC:A0ABP6CMB2

Structure

Methodesmfold
Mean pLDDT92.5
RMSD to IsPETase16.05 Å
Aligned fraction0.158

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

Active site

TriadS108/D157/H190
Ser–His3.23 Å
His–Asp3.24 Å
Cleft width21.74 Å
Cleft depth3.56 Å

Aromatic clamp: PHE109, PHE127, PHE139, PHE191, PHE37, PHE63, PHE65, PHE75, TRP112, TYR107, TYR137, TYR192, TYR47

Structure, superposed on IsPETase

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

Sequence

MPEVIFTGPAGRLEGRYQPSKEKNAPIALILHPHPQFGGTMNNKIVYDLFYMFQSRGFTTLRFNFRGIGRSQGAFDHGTGELSDAAAALDWVQSLHPDSKNCWVTGYSFGAWIGMQLLMRRPEIEGFISISPQPNIYDFSFLAPCPSSGLIIHGSADRVAPPADVQTLVDKLQSQKGITITQKTIPEANHFYSNTADQLIEECADYLDRRL