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-2526a36ebc8b

Human gut 450 aa · assembly ERZ4560756_FASTA_predicted_cds · contig ERZ4560756.20817-Hadza-MoBio-hadza-E-H-G-1-1731--NODE-20817-length-5412-cov-4.539082_2

Retrieval

E-value3.20e-13
Bitscore37.1
Identity to nearest0.286
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT69.1
RMSD to IsPETase22.93 Å
Aligned fraction0.242

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

Active site

TriadS261/D311/H343
Ser–His2.89 Å
His–Asp3.11 Å
Cleft width20.95 Å
Cleft depth2.92 Å

Aromatic clamp: PHE202, PHE306, PHE344, TRP230, TRP268, TRP83, TYR182, TYR351, TYR81, TYR88

Structure, superposed on IsPETase

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

Sequence

MRKFLIIAGLAVCLLFIITGIVAVAFHGGEPAKEEVAVLMLQEQENTAPTEEGTAACESEPVSEVGTEEATVATESAAAPYQWSELVYTEEQSNVPATSDTTGKPETAQDTPAASGPVTPTEAQQTPPEDDPGSAYSLEQETEEATEPTNAPASFQAYDGGSLPCWLYTPSNPTANMPLIVYLHGGSGKGNDLSLLTGTDGFPNYLQSGLLGDVRAYVIMPQLPGAQKGWADAQEALYSLIQNTVSQYGIDPGNISLTGHSMGGTGTWNLAAAYPSLFARIAPLSGSVRDAADTAAVLRNIPVWAFVGSADTIVPPESSEEVVTLLLESNADASITVFDGADHFTVPQLTYLDSSINLMGWLIGQTDHPHSDGNQASYFSARAYSAQEDSAILDDDLISITQWESDHPPLSEDIKKAVADYKKKTQQRNRAGTSGCFECRIRSDHSNQGK