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-91f0d93aa64f

Human gut 281 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.8643-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-8643-length-10929-cov-59.658865_3

Retrieval

E-value1.10e-08
Bitscore22.2
Identity to nearest0.219
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT87.5
RMSD to IsPETase18.65 Å
Aligned fraction0.219

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

Active site

TriadS168/D225/H258
Ser–His3.1 Å
His–Asp3.0 Å
Cleft width20.66 Å
Cleft depth3.54 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE260, TRP109, TRP121, TYR133, TYR192, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWVRRVLVGAAALAVLAGVAAVIGVGYYVGFPTAVGKEKTGYRTENLCVEYNGITLYGKALIPDGNGPFPTVLYAHGAESDYKADLTTLKSLAKSGIACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIDAAKGWDFVDTDHLYLVGSSMGGATVATAAVTHSKDIRAIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQNLTDHYNTLRDDHAELIIYEGQPHVFTGKYKVQAVRDIYQFFEETTV