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-9b6ff14275b6

Landfill 504 aa · assembly ERZ782921_FASTA_CDS_annotated · contig ERZ782921.18955-NODE-18955-length-2526-cov-2.301497_1

Retrieval

E-value2.60e-25
Bitscore76.8
Identity to nearest0.328
Nearest characterisedEC:A0ABW2SV52

Structure

Methodesmfold
Mean pLDDT89.6
RMSD to IsPETase24.04 Å
Aligned fraction0.238

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

No structure was predicted: length > 450 aa: probable fusion, multi-domain protein or misassembly. Fold time is quadratic in length and the cleft measurement assumes a single active site in one domain.

Active site

TriadS154/D204/H235
Ser–His2.9 Å
His–Asp3.35 Å
Cleft width24.73 Å
Cleft depth2.68 Å

Aromatic clamp: PHE104, PHE111, PHE118, PHE199, PHE238, PHE241, PHE243, PHE77, PHE81, TRP85, TYR217, TYR237, TYR244, TYR88

Structure, superposed on IsPETase

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

Sequence

MKTLSACSIRLGKLFFAFLFLMTGVSGLITAQSYDIGNFQHTFTDPDREDRSILTEIYHPVTQEFRDSENGYPLLIFGHGFLMTWSAYENLWTDFVPGGYVMAFPRTETGFSPSHQDFGLDIAFLVNAIQEMSNDPESELHQKLNGKTALMGHSMGGGASVLAAAQHPDIQALLTLAPAETNPSAIAAASNISVPALIFAGSADDVTPEEAHQIPIYETLSSENKTYISITGGGHCYFAEFNFYCNLGEAGSAGNITITRIEQQATTRDFANLWLDYVLKDDCEKWSILQDSLLNSGRVTYMQEDLIADPEITLVDDSLVSTTASTYQWLLDGNPLSGANGQSIFPVESGDYQVEVTYLNACKYLSEPYHVAIESEIYTVSFSIKNTAGDDIPDALVTLDSITNNAGDYVFPGIEPGIYGFLAERDGYLDYEGQVVVFDDDKDVDVVMISDETRLATLPSGISVYPNPARGRITIEADMVIRNVWLISMQGQIDLPLLSLLVVL