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-7d0bfa27d810

Compost 243 aa · assembly ERZ794970_FASTA_CDS_annotated · contig ERZ794970.10309-NODE-10309-length-2677-cov-4.755912_1

Retrieval

E-value7.50e-07
Bitscore16.2
Identity to nearest0.275
Nearest characterisedEC:D2B3P3

Structure

Methodesmfold
Mean pLDDT95.0
RMSD to IsPETase14.19 Å
Aligned fraction0.185

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

Active site

TriadS111/D190/H222
Ser–His3.17 Å
His–Asp3.07 Å
Cleft width19.78 Å
Cleft depth2.77 Å

Aromatic clamp: PHE157, PHE223, PHE41, TRP36, TRP37, TRP75, TYR201, TYR65

Structure, superposed on IsPETase

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

Sequence

MRTTVAYGDHPSQIAHIREPEGGGPAPVAVLLHGGWWRDRFDASLMDPLSQDLVDAGWAVWNVEYRRTGDDGGGWPQTLEDVEAALTLLGETAARGPGRHDLGRVVSIGHSAGGHLALLSALDTGRTPVTAVVALAPITDLGRCAAEGLGEGAVGPFLGPAPAARTYGESSPVSRVPLGLPQLVVHGDEDQRVPVEHSRDYVAAARAAGDDVDYREIVGADHFAVIDPAHRAWREVRGYLSGL