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-5e3fc8d44e3e

Human gut 263 aa · assembly ERZ652586_FASTA_predicted_cds · contig ERZ652586.471-NODE-471-length-14859-cov-19.504526_8

Retrieval

E-value4.60e-09
Bitscore23.4
Identity to nearest0.237
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT91.5
RMSD to IsPETase14.48 Å
Aligned fraction0.181

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

Active site

TriadS159/D208/H240
Ser–His2.98 Å
His–Asp3.08 Å
Cleft width20.09 Å
Cleft depth3.39 Å

Aromatic clamp: PHE120, PHE203, PHE235, PHE247, PHE62, TRP108, TRP243, TYR107, TYR110, TYR166

Structure, superposed on IsPETase

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

Sequence

MKKIVCIQILLWMSCLINVSAQDSYKEYEQKVYVSSQGDSLQYCLLRPEVEKPGEKYPLVLFLHGAGERGNDNRKQLKHGGQMWLNPVNRKKYPAFILLPQCPAENYWGYEMRPNSLEPFGMPDNPELTTTIRTLKSLLDTFLDMPQVDKLRVYIMGLSMGGMATYDMVIRYPEIFAAAVPICGTVNPVRIGKELREIKFRIFHGDTDSVVTPEGSREAYKALKAIDASVEYIEFVGCDHNSWNPAFNYPDFMNWLFNQKKEK