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-81740296ccb3

Marine plastisphere 217 aa · assembly ERZ21854028_FASTA_predicted_cds · contig ERZ21854028.5417-NODE-5417-length-3724-cov-3.790134_4

Retrieval

E-value8.60e-10
Bitscore25.8
Identity to nearest0.283
Nearest characterisedEC:A0ABP7V404

Structure

Methodesmfold
Mean pLDDT94.0
RMSD to IsPETase17.43 Å
Aligned fraction0.174

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

Active site

TriadS108/D157/H190
Ser–His3.28 Å
His–Asp3.17 Å
Cleft width21.66 Å
Cleft depth3.85 Å

Aromatic clamp: PHE107, PHE109, PHE127, PHE139, PHE191, PHE192, PHE37, PHE63, PHE65, TRP112, TYR137, TYR47, TYR75

Structure, superposed on IsPETase

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

Sequence

MPEVIFPGPEGRLEGRYHPQKEKDAPIAIVLHPHPQFGGTMNNKVVYNLHYAFYNMGFTVLRFNFRGVGRSQGEYDQGIGELSDAASALDYLQSMNNNSKHCWVAGFSFGAWIGMQLLMRRPEITGFISVSPPANMYDFSFLAPCPSSGLIINGSADRVAPPADTTSLVNKLHEQKGITITHEEVQGADHFFKEPHMDTLMGSVSSYVKRRLTESTR