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-255c8d257b46

Compost 228 aa · assembly ERZ794971_FASTA_CDS_annotated · contig ERZ794971.102-NODE-102-length-75325-cov-9.730238_6

Retrieval

E-value2.50e-07
Bitscore17.7
Identity to nearest0.325
Nearest characterisedEC:A0A7W3LR11

Structure

Methodesmfold
Mean pLDDT94.6
RMSD to IsPETase13.98 Å
Aligned fraction0.196

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

Active site

TriadS100/D155/H183
Ser–His2.9 Å
His–Asp2.93 Å
Cleft width22.36 Å
Cleft depth2.77 Å

Aromatic clamp: PHE185, PHE57, PHE68, TYR122, TYR124, TYR149, TYR59, TYR61

Structure, superposed on IsPETase

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

Sequence

MARFLIDTDAGPVPAVMEGDGDVGILLATGAGTGQDHPGVAGLRNRLAAGGHRVMTFEYAYRAAGRPFPDRQPRLLAVHRAAAQCLRDEVGDRLVLAGRSMGGRMSTLLAAEGEPCAAVVAYGYPLHPAGKPDRLRVEHLPRVAVPTLYMSGDHDALAHPDLIRRYLAPLPTATVTWIRGADHSFRRRGTRPDEMLDELAGLTLAWLRTVLGLERPGLADSGPGRDNR