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-965c9a755eab

Marine plastisphere 218 aa · assembly ERZ21854028_FASTA_predicted_cds · contig ERZ21854028.130119-NODE-130130-length-656-cov-2.673877_1

Retrieval

E-value4.90e-16
Bitscore46.3
Identity to nearest0.316
Nearest characterisedEC:A0ABT4UC71

Structure

Methodesmfold
Mean pLDDT87.3
RMSD to IsPETase12.80 Å
Aligned fraction0.189

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

Active site

TriadS82/D161/H193
Ser–His2.78 Å
His–Asp3.08 Å
Cleft width21.71 Å
Cleft depth2.77 Å

Aromatic clamp: PHE114, PHE118, PHE167, PHE194, PHE32, PHE79, PHE83, PHE89, TRP16, TRP5, TRP50, TRP81, TYR137, TYR197, TYR8, TYR86

Structure, superposed on IsPETase

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

Sequence

HGGPWVPYRVNGYDEWSQMFAEHGYMVLDPLFRGTTGLGTDHWLSSFGEWGKKMSDDMDDGALHLVKEGRVDPDRMAMFGWSFGGYSAFAAAVRSPQIYQCAIPGAGVNDPEVFRAAFSRSRSPAQRAQRAQLEVGYAGLSAVDKANETSVPMLIIHGKIDRRVRVFHSRNFVNKLKRNKKPHEYLELETADHFSNYLTYDHKMEMYSEMMNFLENDC