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-3c116ff8ff62

Human gut 313 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.447-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-447-length-99491-cov-8.421611_12

Retrieval

E-value2.30e-10
Bitscore27.7
Identity to nearest0.333
Nearest characterisedEC:A0A4R6UW92

Structure

Methodesmfold
Mean pLDDT86.5
RMSD to IsPETase21.53 Å
Aligned fraction0.208

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

Active site

TriadS208/D258/H290
Ser–His2.94 Å
His–Asp3.14 Å
Cleft width21.11 Å
Cleft depth4.62 Å

Aromatic clamp: PHE149, PHE167, PHE215, PHE253, PHE291, TRP177, TYR130, TYR174, TYR298

Structure, superposed on IsPETase

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

Sequence

MKIKRKLLYSVVVLGIAIIIAAAFASCKKADTTSARGVENNSAAEISISENSEVSIPILPERAEGKSSSESEPEHSESETPSSESKTEQPKAASAAKFESGSLKMNDKVSMNYWLFTPENAAEGMPLIVYLHGGSGKGDDIALLTENGFCEGVYNGEFDDVPAYILFPQLSSSYKGWSDAKRYVKQMIEFTVSKYGIDENRISLTGHSMGGTGTFTVAAAYPELFFRIAPMSGSIACTDENISALKNIPIWAFVGSEDKLVLPESSEKFISALNENGGSGKITILDGATHFDVPGLTYFDRETDVIGWLLGNS