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-2f4c000c41cc

Human gut 280 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.4548-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-4548-length-25524-cov-16.392070_4

Retrieval

E-value4.50e-09
Bitscore23.5
Identity to nearest0.224
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT85.2
RMSD to IsPETase14.45 Å
Aligned fraction0.234

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

Active site

TriadS168/D225/H258
Ser–His3.07 Å
His–Asp2.98 Å
Cleft width20.97 Å
Cleft depth3.01 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

MKKWMKAVLIGAGVFAVVAGIAAIIGIGHYVGFPEPAGKDKTGYRTEKLCVEYEGINLYGKALIPEGTGPFPTVLYAHGAESDYKADMTTLKSLAMSGIACYAFDFYGWTSRSTGPQGTNWFHDVPRGVDDSYEKKVLQQVEDLNAVIQAAKGWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLIFQGTKDVIVPMEMSRNLTAHYNTLRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEENP