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-615c4b6e9853

Human gut 257 aa · assembly ERZ652661_FASTA_predicted_cds · contig ERZ652661.5183-NODE-5183-length-1467-cov-3.7755_2

Retrieval

E-value9.70e-11
Bitscore28.9
Identity to nearest0.284
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT91.0
RMSD to IsPETase11.93 Å
Aligned fraction0.177

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

Active site

TriadS155/D203/H235
Ser–His2.91 Å
His–Asp3.06 Å
Cleft width20.56 Å
Cleft depth3.42 Å

Aromatic clamp: PHE113, PHE198, PHE230, PHE242, PHE58, TRP104, TRP238, TYR103, TYR106, TYR162

Structure, superposed on IsPETase

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

Sequence

MKQFVLFFISLFLLGVGARSQEMYQKKVFISSRGDSLNYRLLRPEVEKTGLQYPLVLFLHGAGERGSDNEKQLTHGGQMFLNPVNREKYPAFVLVPQCPEKDYWAYTSRPSSFIPSEMPVGQEITPVLRAVKELLDTYLDLPQVDRNRIYVVGLSMGGMATYDLAVRFPDTFAAAVPICGTVNPVRLADAANVRFRIFHGDADNVVPVEGSREAYRALKNLGAEVEYIEFPGCNHGSWNPAFNYPRFMEWIFAQRKR