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-03dc56a9884e

Human gut 334 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.185-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-185-length-165301-cov-23.382753_122

Retrieval

E-value3.40e-11
Bitscore30.4
Identity to nearest0.316
Nearest characterisedEC:A0A365H755

Structure

Methodesmfold
Mean pLDDT79.3
RMSD to IsPETase20.49 Å
Aligned fraction0.234

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

Active site

TriadS231/D281/H313
Ser–His2.88 Å
His–Asp3.19 Å
Cleft width19.04 Å
Cleft depth4.17 Å

Aromatic clamp: PHE172, PHE276, PHE314, TRP200, TRP238, TYR152, TYR319

Structure, superposed on IsPETase

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

Sequence

MQKFRFIIFILLIALSGCTMGNRRDISVPAATWEEISLPAAFPEPNPPQAEWTAPENTAAVTTQATDFELVEIQPIPEPDAGALQEEDNTAISIAAEPSAAGAEADVSWQQAVPAQPSGLQQVALTLSDGSSVNCWLYLPEAPADNPGLIVYLHGGSGKGNDLNRILQAGGFPQYLQSGQLGPLSCYVLIPQLPEERRGWSDMDGRLMEMIQAVVEDYGIDSANISLTGHSMGGTGTWAIAANHPGFFARIAPLSGSIRNTPENVYALQNTPVYAFVGMADAIVDPEASIAFVQSLISAGGTAQIAEIADADHFSIPAYAYLGNYGLLAWLQGM