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-9589d5b6a2aa

Human gut 279 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.4027-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-4027-length-21538-cov-27.356554_3

Retrieval

E-value2.00e-08
Bitscore21.3
Identity to nearest0.319
Nearest characterisedEC:A0A7Y9GI10

Structure

Methodesmfold
Mean pLDDT87.8
RMSD to IsPETase15.69 Å
Aligned fraction0.208

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

Active site

TriadS128/D176/H210
Ser–His3.11 Å
His–Asp2.85 Å
Cleft width15.12 Å
Cleft depth4.4 Å

Aromatic clamp: PHE217, PHE56, TRP99, TYR132, TYR73

Structure, superposed on IsPETase

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

Sequence

MKKILLMLLLLVSTMQASAYDFLRAVKDSIPGGYNFWVYTPIDYFYSQEQTPVIIFLHGASLCGRNLERVRRYGPLDAIVKGRQIDALTIVPQNPGGAWSPKKIMDVFDWVKSRYACDTTRVYVLGMSLGGYGTMDVCGTYPDRIAAGMALCGGTSLKDVSGLGRLPFWIIHGTADRAVPVSKSKTVVESLKRDGNDTRLLYDWLKGANHGAPARVFYLRKTYEWLFSHSLLDKDRPARRDMTIGLDDLRRAYGDVRRNAGAPELIEGPSVIKGEGHEY