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-b066b18c6b09

Human gut 257 aa · assembly ERZ24772404_FASTA_predicted_cds · contig ERZ24772404.3437-NODE-3437-length-9351-cov-6.593804_4

Retrieval

E-value9.80e-11
Bitscore28.9
Identity to nearest0.284
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT91.1
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–Asp3.07 Å
Cleft width20.51 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

MKQFVLFFISLFLLGVGARSQEMYQKKVFISSRGDSLNYRLLRPEVEKTGLQYPLVLFLHGAGERGSDNEKQLTHGGQMFLNPVNREKYPAFVLVPQCPEKDYWAYTSRPSSFIPSEMPVGQEITPVLRAVKELLDTYLDLPQVDRNRIYVVGLSMGGMATYDLAVRFPDTFAAAVPICGTVNPVRLADAANVRFRIFHGDADNVVPVEGSREAYRALKNLGAEVEYIEFPGCNHGSWNPAFNYPGFMEWVFAQRKR