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-4a9d3f2f9379

Human gut 277 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.17755-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-17755-length-11355-cov-16.328516_4

Retrieval

E-value2.90e-09
Bitscore24.1
Identity to nearest0.319
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT86.6
RMSD to IsPETase13.98 Å
Aligned fraction0.223

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

Active site

TriadS133/D181/H215
Ser–His3.06 Å
His–Asp2.92 Å
Cleft width19.58 Å
Cleft depth4.33 Å

Aromatic clamp: PHE142, PHE221, PHE222, PHE263, PHE61, TRP104, TYR137, TYR78

Structure, superposed on IsPETase

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

Sequence

MKRLAISIIFMAALLFAPLCANAQYDFIRPVKDAIPGGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGSWNPKKINDVLEWTKKNYACDSTRVYVIGMSLGGYGTLDFAGTYPDKVAAALAMCGGCSLKDRTPLGKVPLWIIHGTADRAVPISMSKSVVNDLERTGNDSRLRYTWLQGGNHGVPARFFYMRKTYEWLFSHSLLDEGRPVNRETTLDMSDVPTAYRDMDFKSADPETVYETTIK