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-4f5560f67dd5

Human gut 206 aa · assembly ERZ4239636_FASTA_predicted_cds · contig ERZ4239636.30014-NODE-30014-length-774-cov-2.353268_1

Retrieval

E-value6.90e-13
Bitscore36.0
Identity to nearest0.310
Nearest characterisedEC:A0ABT4UC71

Structure

Methodesmfold
Mean pLDDT92.4
RMSD to IsPETase10.89 Å
Aligned fraction0.166

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

Active site

TriadS104/D152/H184
Ser–His3.06 Å
His–Asp3.15 Å
Cleft width19.08 Å
Cleft depth3.58 Å

Aromatic clamp: PHE111, PHE147, PHE191, PHE62, PHE7, TRP187, TRP53, TYR52, TYR55

Structure, superposed on IsPETase

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

Sequence

KYPLVLFLHGAGERGNDNEKQLVHGGQMWLNPVNREKYPAFILAPQCPETGYWAYTERPSSFAPADMPLEVPVSPIFRTLKELLDFYLAMSQIDKDRIYVMGLSMGGMGTFDMAVRYPEIFAAAIPICGTVNPARLKAGKSVKFRIFHGDADNVVTPEGSRAAYRALKAIGADVEYIEFPGCNHGSWNPAFNYPDFMEWLFNQKKK