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-55b8ddca06e9

Compost 316 aa · assembly ERZ10545954_FASTA_predicted_cds · contig ERZ10545954.3-NODE-3-length-135671-cov-20.066320_31

Retrieval

E-value5.30e-11
Bitscore29.8
Identity to nearest0.454
Nearest characterisedEC:A0A9X2K9B4

Structure

Methodesmfold
Mean pLDDT88.3
RMSD to IsPETase20.02 Å
Aligned fraction0.257

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

Active site

TriadS171/D234/H262
Ser–His2.95 Å
His–Asp2.66 Å
Cleft width19.96 Å
Cleft depth1.91 Å

Aromatic clamp: PHE105, PHE108, PHE36, TRP192, TRP197, TRP93, TYR227, TYR266

Structure, superposed on IsPETase

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

Sequence

MDTRKSTRLSFRLASGMATLLLTGTQLPAAQPDLPFDLRQLSIGLPEAGAPRAVVGPHAVTTSTIAAAPGLQIYHPRELSGFTGKDALPIVVWGNGACLADGKDFAGFLSTIASYGFLVVGSAAVPGNPQARITSTNLIKALDWAEAEGNRKGSPLAGRIRGDAVAVMGMSCGGNLALEAARDPRVKTLGMWNSGVWITGEMRTGDGTLLVATTKADLAHVHGPTLYINGDKIDPAMANAADDVERLQGIPVFFGSRHGSGHSGTYSHANGGEFANIAVAWLRWQLKADRGSAKMFTGPDCSLCRDPNWTVRRKGL