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-2e3a6ef0e9f2

Human gut 281 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.10385-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-10385-length-17615-cov-32.811552_6

Retrieval

E-value6.00e-09
Bitscore23.1
Identity to nearest0.228
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT86.0
RMSD to IsPETase15.06 Å
Aligned fraction0.215

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

Active site

TriadS168/D225/H258
Ser–His3.01 Å
His–Asp2.95 Å
Cleft width19.88 Å
Cleft depth2.69 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

MKKWIKAVLIGAGVFAVVAGIAAVIGIGHYVGFPEPAGEEKTGYRTEKLCVEYNGINLYGKALIPDGDGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYTFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTSRLYLVGSSMGGATVATAAVTHSADIRGIVLQYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQDLAAHYNTLRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEETLS