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-4d56964ac059

Human gut 212 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.161823-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-161823-length-920-cov-1.779359_2

Retrieval

E-value2.30e-09
Bitscore24.4
Identity to nearest0.294
Nearest characterisedEC:A0ABR9P363

Structure

Methodesmfold
Mean pLDDT90.9
RMSD to IsPETase12.39 Å
Aligned fraction0.181

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

Active site

TriadS71/D153/H185
Ser–His2.82 Å
His–Asp3.13 Å
Cleft width16.54 Å
Cleft depth3.5 Å

Aromatic clamp: PHE103, PHE2, PHE75, TYR119, TYR72

Structure, superposed on IsPETase

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

Sequence

MFAALTEYLVSQGMNIIAPNVRGSVGYGKTYTHLDDVEKRLDSVHDIDALVKHLVETGIADKDRIAVMCGSYGGFMTLSCVARYPELWAAGVDVVGMTNLVTFLENTSEYRRAHRESEYGTLAHDRETLYNVSPIAKVGDIKAPLMVIHGANDPRVPVTEADMIVENVKSRGIEVSYLRYEDEGHGLAKRKNQLDCYPQVAAFLKKHLRMED