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-7183008ecedf

Human gut 268 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.61440-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-61440-length-3838-cov-2.241425_4

Retrieval

E-value5.50e-09
Bitscore23.2
Identity to nearest0.329
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT88.8
RMSD to IsPETase11.95 Å
Aligned fraction0.200

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

Active site

TriadS124/D172/H206
Ser–His3.03 Å
His–Asp2.9 Å
Cleft width20.34 Å
Cleft depth4.34 Å

Aromatic clamp: PHE133, PHE212, PHE213, PHE254, PHE52, TRP95, TYR128, TYR69

Structure, superposed on IsPETase

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

Sequence

MLALILSASLQTKAQYDFIRPVKDAIPDGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGAWNPKKINDVLEWTKQNYACDSTRVYVIGMSLGGYGTLDFACTYPDKVAAALAMCGGCSKKDRTPLGKLPLWIIHGTADRAVSISQSKSVVNDLQKSGNDSRLRYTWLQGANHGAPARFFYMRKTYDWLFSHSLLDPDRPVNKEITLDMSDLPKAYRDMDFGKADPETVYETTIK