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-3a023517eefe

Compost 248 aa · assembly ERZ794971_FASTA_CDS_annotated · contig ERZ794971.1146-NODE-1146-length-23472-cov-28.074689_12

Retrieval

E-value1.30e-14
Bitscore41.7
Identity to nearest0.289
Nearest characterisedEC:A0A841IUE8

Structure

Methodesmfold
Mean pLDDT92.4
RMSD to IsPETase5.64 Å
Aligned fraction0.192

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

Active site

TriadS97/D194/H224
Ser–His3.17 Å
His–Asp3.23 Å
Cleft width25.46 Å
Cleft depth1.65 Å

Aromatic clamp: PHE171, PHE29, TRP73, TYR105, TYR157, TYR223, TYR70

Structure, superposed on IsPETase

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

Sequence

MTERYPVLEGAEPFYFEGNNIGILVSHGFTGTTQSMRPLGVALAEEGYTVCGPRLKGHGTHYEDMEKTTYQDWIQSIEEGYQWLKERCDTIFMAGLSMGGTLTLYMAENYPELKGIALINAAIEIPTMEEVKQSQDIRFLDAIGSDIKKPDVKELAYEKTPVQSIKEILKFMEEVKANIAKVNAPALILVSDEDHVVPPDNSQLIYEKINSDDKKLVPLKNSYHVATLDNDLQLIIDEVLGFVKNRIE