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-135b4fb9afd0

Human gut 221 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.158458-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-158458-length-941-cov-1.208333_1

Retrieval

E-value2.10e-09
Bitscore24.6
Identity to nearest0.293
Nearest characterisedEC:A0ABQ2QK59

Structure

Methodesmfold
Mean pLDDT86.0
RMSD to IsPETase15.08 Å
Aligned fraction0.192

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

Active site

TriadS87/D136/H168
Ser–His3.02 Å
His–Asp3.09 Å
Cleft width21.67 Å
Cleft depth3.54 Å

Aromatic clamp: PHE131, PHE143, PHE175, PHE50, TRP167, TRP171, TRP33, TYR163, TYR32

Structure, superposed on IsPETase

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

Sequence

MAQLNHGRDLFLGSEELEDVIVVAPQCPSEGYWVDIVRPTTREECAARTFPKDKDMTIPLKAVKELLDSLVDSGVVDTRRIYCTGLSMGGMGTLDLMMRYPDFFAAVQPICGAVNIDRISAYKGNTAVRLFHGDCDETVPVHFSREAFEAFKAVGVETEYVEYRGVWHNSWDNAFAEKDFLSWLLKHSTAPHTGDMSVSLENGWRFRQANMHDWHPATVPG