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-b474f5c0c23f

Human gut 277 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.5581-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-5581-length-14860-cov-15.677264_7

Retrieval

E-value1.20e-09
Bitscore25.4
Identity to nearest0.329
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT86.6
RMSD to IsPETase15.17 Å
Aligned fraction0.234

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

Active site

TriadS133/D181/H215
Ser–His3.04 Å
His–Asp2.91 Å
Cleft width19.61 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

MKRLAISIIFMAALLFAPLCANAQYDFIRPVKDAIPGGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGSWSPKKINDVLEWTKKNYACDSTRVYVIGMSLGGYGTLDFAGTYPDKVAAALAMCGGCSLKDRTPLGKVPLWIIHGTADRAVPISMSKSVVNDLERTGNDSRLRYTWLQGANHGVPARFFYMRKTYEWLFSHSLLDEGRPVNRETTLDMSDVPTAYRDMDFKSADPETVYETTIK