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-baad4917e3ca

Human gut 262 aa · assembly ERZ652636_FASTA_predicted_cds · contig ERZ652636.6998-NODE-6998-length-1163-cov-1.88628_1

Retrieval

E-value2.90e-12
Bitscore33.9
Identity to nearest0.329
Nearest characterisedEC:A0ABT4UC71

Structure

Methodesmfold
Mean pLDDT93.4
RMSD to IsPETase13.33 Å
Aligned fraction0.189

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

Active site

TriadS160/D208/H240
Ser–His2.95 Å
His–Asp3.14 Å
Cleft width21.05 Å
Cleft depth3.54 Å

Aromatic clamp: PHE118, PHE167, PHE203, PHE235, PHE247, PHE63, TRP109, TRP243, TYR108, TYR111

Structure, superposed on IsPETase

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

Sequence

CKINNKMKRIIGILCGLFFFLFSFAQETFQKETYISSRGDTLLYRLLRPEVMKPDEKYPLVLFLHGAGERGNDNEKQLVHGGQMWLNPVNREKYPAFILAPQCPETGYWAYTERPSSFAPADMPLEVPVSPIFRTLKELLDFYLAMPQIDKDRIYVMGLSMGGMGTFDMAVRYPEIFAAAIPICGTVNPARLKAGKSVKFRIFHGDADNVVTPEGSRAAYRALKAIGADVEYIEFPGCNHGSWNPAFNYPGFMEWLFNQKKK