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-628b04a09598

Human gut 210 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.243072-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-243072-length-630-cov-1.377939_1

Retrieval

E-value3.50e-09
Bitscore23.8
Identity to nearest0.296
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT92.2
RMSD to IsPETase11.73 Å
Aligned fraction0.185

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

Active site

TriadS74/D122/H156
Ser–His3.01 Å
His–Asp2.98 Å
Cleft width18.62 Å
Cleft depth3.8 Å

Aromatic clamp: PHE163, PHE2, PHE205, PHE83, TRP45, TYR19, TYR209, TYR78

Structure, superposed on IsPETase

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

Sequence

IFLHGASLCGNNLEKVRRYGVLHAIQKGKIVPAVVLAPQNGGGAWNPKKINDLLEWTEAHYAIDTTRVYVLGMSLGGYGTMDFVAAYPDKVAAAMALCGGCSVKEPAGLGQVPLWIMHGTADRAVPIAQSKRVVDYLQQSGNDQLLRYDWIKGGNHGTPARLFYLQKTYDWLFSHSLHDSPRTVDRTFDIDMDDIRQTYDELRWFRGMYD