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-4a54cdf0424c

Human gut 267 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.13071-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-13071-length-14641-cov-5.346539_5

Retrieval

E-value1.30e-09
Bitscore25.3
Identity to nearest0.292
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT88.9
RMSD to IsPETase12.63 Å
Aligned fraction0.211

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

Active site

TriadS129/D177/H211
Ser–His3.11 Å
His–Asp2.86 Å
Cleft width16.43 Å
Cleft depth3.86 Å

Aromatic clamp: PHE133, PHE138, PHE218, PHE57, TRP100, TYR126, TYR267, TYR74

Structure, superposed on IsPETase

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

Sequence

MKNKTALVLIALLVAFQCSYSQKFSAHVGEAGTSYNFWFYNPESGVSKDSHFPLLIFLHGQSLCGGNLDKVKRYGAIDAVARGRYIDSYIVAPQNPGGAWNPQKIMSIVEWAQRNYNVDTTRIYVYGMSLGGFGTIDFAATYPEKVACAMAICGGATVADLSGLAKVPLWIVHGTADRAVPVSSSDRVVAAIRAAGDDSRLIYTRLKGVDHGRPARIFYMLQTYDWMFSHSILDKDREVNREFEITNEMLSKAYQDLGKNIPIDEDY