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-d96f36ed1866

Human gut 281 aa · assembly ERZ4560895_FASTA_predicted_cds · contig ERZ4560895.1060-Hadza-MoBio-hadza-A-D-J-9-1548--NODE-1060-length-29143-cov-10.461639_10

Retrieval

E-value8.00e-09
Bitscore22.6
Identity to nearest0.221
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT85.1
RMSD to IsPETase15.09 Å
Aligned fraction0.219

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

Active site

TriadS168/D225/H258
Ser–His3.05 Å
His–Asp2.98 Å
Cleft width19.73 Å
Cleft depth2.93 Å

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

Structure, superposed on IsPETase

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

Sequence

MKKWMKAVLIGAGAFAVVAGIAAIVCVGHYVGFPEPAGEEKTGYRTETLCVEYDGISLYGKALIPDGNGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTNRLYLVGSSMGGATVATAAVTHSDDIRDIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQNLTAHYNTLRDDHAELVIYEGQPHVFTGKYKVLAAKEIYRFLEETAS