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-182b45308971

Human gut 246 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.2328-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-2328-length-53073-cov-20.598687_2

Retrieval

E-value1.60e-11
Bitscore31.5
Identity to nearest0.281
Nearest characterisedEC:A0A7W3LR11

Structure

Methodesmfold
Mean pLDDT90.6
RMSD to IsPETase12.21 Å
Aligned fraction0.189

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

Active site

TriadS141/D191/H223
Ser–His2.83 Å
His–Asp3.14 Å
Cleft width18.95 Å
Cleft depth4.45 Å

Aromatic clamp: PHE224, TRP110, TRP148, TYR230, TYR63

Structure, superposed on IsPETase

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

Sequence

MKRRDFILGSALLGLAAAAGLPAWGAAPASFVQQNFAAPDGESLAYWLYTPEDPCPGMPLVVYLHGGSGKGSDLSLLLEADSLPRFLQQGQLAPAAYVVMPQLPRDCTGWTDKQTALLALVDHLVSQHQLDSRRVSLTGHSMGGTGTWAVALDHPQRFSAIAPLSGSVRMTREALQSLASLPVWAVVGAKDTIVPPEASMRFVDALARVNGDCRCTVLPEADHFAVPAVYLDQNTGLLDWLSAQTR