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-974378098784

Human gut 248 aa · assembly ERZ652604_FASTA_predicted_cds · contig ERZ652604.8709-NODE-8709-length-757-cov-3.61254_1

Retrieval

E-value3.60e-11
Bitscore30.4
Identity to nearest0.272
Nearest characterisedEC:A0ABV5TJR7

Structure

Methodesmfold
Mean pLDDT86.8
RMSD to IsPETase13.73 Å
Aligned fraction0.260

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

Active site

TriadS161/D210/H242
Ser–His3.09 Å
His–Asp3.14 Å
Cleft width21.12 Å
Cleft depth3.44 Å

Aromatic clamp: PHE168, PHE217, PHE62, TRP108, TYR111, TYR124, TYR205, TYR248

Structure, superposed on IsPETase

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

Sequence

MKTLRSIFFLSLCLLLSVAGYAGDKASFLKKQFTARDGYQLNYRVLYPRDYNPAQKYPVILFLHGAGERGSDNEAQLIHGGDMFASFENQTKYPAIIIAPQCPAEKTWSEYKGLNAGKEGKRFYPLNAPATQSMAAVKELLDSYIAEGKVDTKRIYVTGLSMGGMGTFDIVMRYPNLFAAATPICGGANLQRLANFKGKTAFSIYHGGSDSVVDVQFSRDANEALKKAGADVRYKEFPGVDHNSSVSY