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-f093eb68fdbf

Human gut 335 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.2649-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-2649-length-48813-cov-17.841965_54

Retrieval

E-value1.10e-09
Bitscore25.5
Identity to nearest0.300
Nearest characterisedEC:A0ABW3EQF3

Structure

Methodesmfold
Mean pLDDT86.4
RMSD to IsPETase16.26 Å
Aligned fraction0.215

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

Active site

TriadS231/D281/H313
Ser–His3.02 Å
His–Asp3.01 Å
Cleft width22.97 Å
Cleft depth3.18 Å

Aromatic clamp: PHE172, PHE276, PHE314, TRP200, TYR152, TYR197, TYR238, TYR321, TYR77

Structure, superposed on IsPETase

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

Sequence

MNKKKALLILVIFIGAISLFFGGYFIYNKLNNSKNENKTQEQTKQNEDNVIDDNNNLITDEDNKDNNKENSDDNSSYENNISGNQIKEDKEKDDNKTTNNKNNNNTSSNEVQKEETVNKNIPSKYELKSLGDLQYYLYTPSNPTDNMPLIMYLHGGTNKKSSVESLLTTDGFPKYLYDGYYGNLRAYVVIPKLTNNYTGWADISDNLKNLIKSISTNYGIDTNKVSLTGHSMGGTGTYQVQVKLPNTFACIAPMSGSIRNTEENLNALSKTKIWAFVGTNDTIVDPTSTRTIIEFLKNKGANVRLTEFDGTDHFGVPSLGYKNSEFINWLVNCSK