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-cf4872c53051

Compost 252 aa · assembly ERZ794970_FASTA_CDS_annotated · contig ERZ794970.31329-NODE-31329-length-1157-cov-1.921960_2

Retrieval

E-value2.90e-10
Bitscore27.4
Identity to nearest0.289
Nearest characterisedEC:A0A365H0G7

Structure

Methodesmfold
Mean pLDDT90.8
RMSD to IsPETase7.91 Å
Aligned fraction0.208

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

Active site

TriadS114/D190/H222
Ser–His3.11 Å
His–Asp3.06 Å
Cleft width20.59 Å
Cleft depth3.06 Å

Aromatic clamp: PHE118, PHE145, PHE155, TRP122, TRP142, TRP154, TRP81, TYR115, TYR159, TYR191, TYR201, TYR39

Structure, superposed on IsPETase

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

Sequence

MIHPHHFVVDGLDVWVYLPPGTGKVPLLLNIHGGPAAQYGWGYFDEFQVYAEAGYGVVATNPRGSGGRDREFLRAVRGDGWGRVDMEDIDTVVGAALERFPRLDEERMGVMGGSYGGFLTAWLIAHQDRWKAAIVERALLSWPSFGGTSDIGGWFAQSYLGDPELEWDRSPLRLASQVRTPTLVIHSENDYRCPMEQAEQYFDALLRNGVEAEFVRFPGEGHELTRSGTPRHREERFDIVLDWLSRKLMSAS