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-6223a5b2c9a6

Compost 155 aa · assembly ERZ794971_FASTA_CDS_annotated · contig ERZ794971.20650-NODE-20650-length-2568-cov-5.366494_1

Retrieval

E-value1.40e-07
Bitscore18.6
Identity to nearest0.342
Nearest characterisedEC:A0A365H6Y8

Structure

Methodesmfold
Mean pLDDT84.9
RMSD to IsPETase10.35 Å
Aligned fraction0.162

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

Active site

TriadS52/D100/H129
Ser–His3.29 Å
His–Asp3.0 Å
Cleft width19.93 Å
Cleft depth4.33 Å

Aromatic clamp: PHE10, PHE130, PHE131, PHE20, PHE51, PHE53, PHE8, PHE82, TRP111, TRP80, TYR109, TYR56

Structure, superposed on IsPETase

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

Sequence

LGATTVRFNFRGTGASEGEFDEGRGEVDDLLAVAAWVRSQRPGQRLWLAGFSFGAYVSLAAAHEIEPGMLISIAPPAGRWDFSKVRTPTFPWLVIQGEEDEIVDPQAVYDWLERTDAQAELVRIPDSGHFFHRKLLDLRGAIKNGVRQYLPAADA