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-c40aa8377f27

Human gut 249 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.2497-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-2497-length-38790-cov-4.786325_36

Retrieval

E-value6.00e-09
Bitscore23.0
Identity to nearest0.298
Nearest characterisedHGMP01

Structure

Methodesmfold
Mean pLDDT96.1
RMSD to IsPETase15.21 Å
Aligned fraction0.166

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

Active site

TriadS128/D174/H201
Ser–His3.22 Å
His–Asp3.17 Å
Cleft width20.21 Å
Cleft depth3.51 Å

Aromatic clamp: PHE104, PHE149, PHE204, PHE67, TYR150, TYR153, TYR170, TYR207, TYR27, TYR68, TYR78

Structure, superposed on IsPETase

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

Sequence

MIYIIPIFICVIFILSIMFFIWANSTYKPTILATISMLSDNLVTITKDNKFIVFTPNNTTPSNGFIFYPGAKIKPEAYAPLCRKICMEGFLVVIAPMTLNLAIFSPNKAKDIINRFDNINTWAIGGHSLGGAMASNYALKDSKINSVVFYASYPAKNEFKDYNKDVLSIYGDLDGVAKLENIKGPNLPKNSTFIEIKGGNHAQFGSYGEQSGDNKATISDEKQINLSSKCTINFLNNINKPIEMQYKLS