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-29c3c443af13

Human gut 226 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.24741-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-24741-length-5774-cov-4.648587_1

Retrieval

E-value5.60e-12
Bitscore33.0
Identity to nearest0.378
Nearest characterisedEC:A0ABT9QDD4

Structure

Methodesmfold
Mean pLDDT93.8
RMSD to IsPETase12.83 Å
Aligned fraction0.200

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

Active site

TriadS123/D173/H205
Ser–His2.93 Å
His–Asp3.21 Å
Cleft width17.21 Å
Cleft depth4.6 Å

Aromatic clamp: PHE168, PHE206, PHE64, TRP130, TRP92, TYR213, TYR44

Structure, superposed on IsPETase

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

Sequence

TQPSVPEPATGLQQVTLTLSHGRTADCWLYVPEAPGANPGLIVYLHGGSGKGDDLNLITEAGGFPQYLQSGQLGALSSYVLIPQLPQSLKGWSDMDNGLMDMIRTVVRTYEIDTANISLTGHSMGGTGVWSIAAAHPGFFARIAPLSGSIRNTPENVQALKDTPVYAFVGTEDTIVKPESSIAFVDALTAAGGTAQIAEIEGADHFAVPECAYLGDYGLVEWLEGM