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-06cb2d0daf14

Human gut 281 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.189498-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-189498-length-939-cov-5.808585_1

Retrieval

E-value8.10e-09
Bitscore22.6
Identity to nearest0.236
Nearest characterisedHGMP02

Structure

Methodesmfold
Mean pLDDT87.1
RMSD to IsPETase14.68 Å
Aligned fraction0.219

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

Active site

TriadS168/D225/H258
Ser–His3.06 Å
His–Asp2.97 Å
Cleft width20.69 Å
Cleft depth2.53 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

MKKWIKAILIGAGVFAVVAGIAAIVCIGHYVGFPEPAGEEKTGYRTEKLCVEYDGISLYGKALIPDGAGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKDWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTRPVLILQGTKDVIVPMEMSQNLAAHYNTLRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEETAS