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-da83b7447854

Human gut 280 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.156528-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-156528-length-1123-cov-6.141491_2

Retrieval

E-value1.80e-10
Bitscore28.1
Identity to nearest0.224
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT87.1
RMSD to IsPETase15.66 Å
Aligned fraction0.230

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

Active site

TriadS168/D225/H258
Ser–His3.09 Å
His–Asp2.92 Å
Cleft width20.53 Å
Cleft depth2.31 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE220, PHE260, TRP109, TYR133, TYR192, TYR30, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWMKAVLIGAGAFAVVAGIAAIIGIGHYVGFPEPAGEEKTGYRTETLWVEYDGINLYGKALIPEGTGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYAFDFYGWTSRSTGPQGTHWFHDVPRGVDDSYEKKVLQQVEDLNAVIQAAKVWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLIFQGTKDVIVPMEMSRNLTAHYNTLRDDHAELIIYEGQPHVFTGKYKVPAAKEIYRFLEENP