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-2aaf42d1c98a

Human gut 287 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.719-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-719-length-68160-cov-22.649310_52

Retrieval

E-value4.60e-09
Bitscore23.4
Identity to nearest0.287
Nearest characterisedEC:A0A543NNU7

Structure

Methodesmfold
Mean pLDDT86.2
RMSD to IsPETase13.53 Å
Aligned fraction0.215

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

Active site

TriadS138/D186/H220
Ser–His3.05 Å
His–Asp2.95 Å
Cleft width15.78 Å
Cleft depth4.28 Å

Aromatic clamp: PHE147, PHE66, TRP109, TYR142, TYR83

Structure, superposed on IsPETase

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

Sequence

MQNMKTLFLKIFCAVMLLLPMCSMTAFAQYDFLRPVKGEIPGGYDFWVYTPTDYYYSLESTPVIMFLHGASLCSKDMNRSRRYGPLDAIVRGRQIDALVIVPQNPGGAWNPDKLNDILEWTKHNYAMDSTRVYVLGMSLGGYGTMDFAAAYPEKIAAAMALCGGCSAKDKSGLGKLPLWIIHGTADRAVSVKQSQSVVKELQEKGNDTRLRFDWLQGASHGALARILYMRKTYEWLFSHNLAQPGRPVRPDITIDTSDMTKAYNDMKKGVPSPEIIFEKSIKEDDEY