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-cb1b8795d217

Human gut 281 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.13123-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-13123-length-8722-cov-40.881666_5

Retrieval

E-value5.00e-09
Bitscore23.3
Identity to nearest0.228
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT86.0
RMSD to IsPETase15.98 Å
Aligned fraction0.211

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

Active site

TriadS168/D225/H258
Ser–His3.08 Å
His–Asp2.98 Å
Cleft width20.41 Å
Cleft depth3.8 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

MKKWIKAVLVGTGVFAVVAGIAAVIGIGHYVGFPKPAGPEKTGYRTEKLCVEYDGISLYGKALIPDGDGPFPTVLYAHGAESDYKADMTTLKSLAMSGVACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSKNLAAHYNTLRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEEAAS