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-20f45706528e

Human gut 286 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.1088-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-1088-length-41071-cov-106.249646_30

Retrieval

E-value9.70e-11
Bitscore28.9
Identity to nearest0.316
Nearest characterisedEC:A0A4R6UW92

Structure

Methodesmfold
Mean pLDDT84.5
RMSD to IsPETase16.77 Å
Aligned fraction0.196

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

Active site

TriadS170/D220/H252
Ser–His2.96 Å
His–Asp3.17 Å
Cleft width19.18 Å
Cleft depth4.34 Å

Aromatic clamp: PHE111, PHE215, PHE253, TRP139, TRP177, TYR227, TYR91

Structure, superposed on IsPETase

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

Sequence

MKSKWIRTGAAVLLMAGLLGTGYIGSHKERALNTIDASAIATTLSAELGSENEEVPAQLLMCSTSTSQIETFRCWLYTPKNPVENMPLIVYLHGSSGKGDDLNILMNEDGFPQYLKNGQLGDVPAYILIPQLPAEKRGWASVSQSVYQLISETVSTCQIDSDNISLTGHSMGGTGTWNLAAQYPQMFARIAPLSGSARGQAAKLEALKDIPVWAFVGSDDTVILPEYSENAVTELNALGGNAQITIFEGADHFAVPSQTYLDPSIGLMDWLIGNDAEKENDNETVL