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-3102d0956951

Human gut 277 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.17581-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-17581-length-6865-cov-22.773276_3

Retrieval

E-value1.10e-09
Bitscore25.4
Identity to nearest0.329
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT86.4
RMSD to IsPETase15.07 Å
Aligned fraction0.230

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

Active site

TriadS133/D181/H215
Ser–His3.04 Å
His–Asp2.92 Å
Cleft width19.55 Å
Cleft depth4.31 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

MKRLAISIIFMAALLFAPLCANAQYDFIRPVKDVIPGGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGSWNPKKINDVLEWTKKNYACDSTRVYVIGMSLGGYGTLDFAGTYPDKVAAALAMCGGCSLKDRTPLGKVPLWIIHGTADRAVPISMSKSVVNDLERTGNDSRLRYTWLQGANHGVPARFFYMRKTYEWLFSHSLLDEGRPVNRETTLDMSDVPTAYRDMDFKSADPETVYETTIK