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-8e27a78bcb21

Human gut 344 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.195435-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-195435-length-1032-cov-2.117277_1

Retrieval

E-value1.30e-11
Bitscore31.8
Identity to nearest0.382
Nearest characterisedEC:A0A841ED77

Structure

Methodesmfold
Mean pLDDT76.0
RMSD to IsPETase21.87 Å
Aligned fraction0.219

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

Active site

TriadS77/D125/H158
Ser–His2.92 Å
His–Asp3.14 Å
Cleft width19.05 Å
Cleft depth4.31 Å

Aromatic clamp: PHE120, PHE162, PHE81, TRP161, TRP24, TYR153, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

KVFKGNYNCILLAPIADSSKGQHWRDRDAMGNVAATAIYKQDDLTPTPALLAARDLLKKVKSTYNVDSSRIYALGYSMGGFGTYELATRYPELFSAIAPICGGCDPTKASVIKDLPIWSFHGTKDNVVNIDANSAMYENLRFLGNKNAHYTEYVGENHGIWFKAMDDVTDWLFKQSKNTDFSENTAYKFDSLTDWSISSNHTDNLQILNEPNINDSVVTSTTPEYGDNYIEYSCDGRELLEVVADTGYRFDYTAPEHLILKAQTADSDEWHTVKATAVLSTPIGVSNLTLSKLSYMGLPKNTKKIRISVNSKDVNWTYYINNVAIKYKEDPVRAEPVGDFNNDG