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-1254e38f4a3e

Human gut 280 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.87159-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-87159-length-1941-cov-8.701180_2

Retrieval

E-value5.20e-09
Bitscore23.3
Identity to nearest0.219
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT84.6
RMSD to IsPETase15.56 Å
Aligned fraction0.230

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

Active site

TriadS168/D225/H258
Ser–His3.08 Å
His–Asp2.96 Å
Cleft width21.09 Å
Cleft depth3.7 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE220, PHE260, TRP109, TYR133, TYR192, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWMKAVLIGAGVFAVAAGIAAIIGVGHYVGFPEPAGKDKTGYRTEKLCVEYEGINLYGKALIPEGTGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYAFDFYGWTSRSTGPQGTHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWTFVDTNRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLIFQGTKDVIVPMEMSLALTEHYNTLRADHAKCIIYEGQPHVFTGKYKVLAAKEIYRFLEENP