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-78754ad45412

Human gut 263 aa · assembly ERZ24772404_FASTA_predicted_cds · contig ERZ24772404.6593-NODE-6593-length-5418-cov-7.447324_5

Retrieval

E-value2.50e-11
Bitscore30.9
Identity to nearest0.272
Nearest characterisedEC:A0ABV5TJR7

Structure

Methodesmfold
Mean pLDDT88.6
RMSD to IsPETase14.67 Å
Aligned fraction0.268

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

Active site

TriadS161/D210/H242
Ser–His3.02 Å
His–Asp3.06 Å
Cleft width20.3 Å
Cleft depth3.59 Å

Aromatic clamp: PHE168, PHE217, PHE237, PHE249, PHE62, TRP108, TRP245, TYR111, TYR124, TYR205

Structure, superposed on IsPETase

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

Sequence

MKTLRSIFFLSLCLLLSIAGYAGDKASFLKKQFTARDGYQLNYRVLYPRDYNPAQKYPVILFLHGAGERGSDNEAQLVHGGDMFASFENQTKYPAIIIAPQCPAEKTWSEYKGLNAGKEGKRFYPLNAPATQSMAAVKELLDSYIAEGKVDTKRIYVTGLSMGGMGTFDIVMRYPNLFAAATPICGGANLQRLANFKGKTAFSIYHGGSDSVVDVQFSRDANEALKKAGADVRYKEFPGVDHNSWDNAFAEPDYLAWMFQHSL