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-f49e5308d5b7

Human gut 185 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.111986-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-111986-length-1719-cov-3.377588_2

Retrieval

E-value1.30e-08
Bitscore21.9
Identity to nearest0.251
Nearest characterisedEC:A0A5N6AZJ9

Structure

Methodesmfold
Mean pLDDT84.1
RMSD to IsPETase13.36 Å
Aligned fraction0.177

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

Active site

TriadS72/D129/H162
Ser–His3.11 Å
His–Asp2.95 Å
Cleft width18.87 Å
Cleft depth2.97 Å

Aromatic clamp: PHE10, PHE164, PHE26, PHE8, TRP13, TRP25, TYR37, TYR96

Structure, superposed on IsPETase

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

Sequence

SGIACYTFDFYGWTDRSTGPQGVHWFNDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTDHLYLLGSSMGGATVATAAVTHSEDIRAIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDGIVPMEMSQNLTDHYNTLRDDHAELIIYEGQPHVFTGKYKVQAARDIYHFFEETTV