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-3db14c36b6f1

Human gut 269 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.47907-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-47907-length-4795-cov-2.543451_2

Retrieval

E-value6.00e-09
Bitscore23.1
Identity to nearest0.284
Nearest characterisedEC:A0A1M6M213

Structure

Methodesmfold
Mean pLDDT85.6
RMSD to IsPETase11.39 Å
Aligned fraction0.211

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

Active site

TriadS120/D168/H202
Ser–His3.05 Å
His–Asp2.9 Å
Cleft width24.64 Å
Cleft depth4.35 Å

Aromatic clamp: PHE129, PHE48, TRP196, TRP91, TYR124, TYR65

Structure, superposed on IsPETase

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

Sequence

MLIFSTTAKAQYDFLRPVKGEIPGGYDFWVYTPTDYYYSLESTPVVMFLHGASLCSKDMNRSRRYGPLDAIVRGRQIDALVIVPQNPGGAWNPDKLNDILEWTKKNYAMDSTRVYVLGMSLGGYGTMDFAAAYPDKIAAAMALCGGCSAKDKSGLGRLPLWIIHGTGDRAVSVKQSQVVVKELQDTNNDKRLRFDWLRGASHGALARILYMRKTYEWLFSHSTTNPGRPVRPDITIDNSDLTKAYKDMKRGVPSPEIIFEKSIKDDDEY