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-030040cc5744

Human gut 393 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.75740-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-75740-length-2461-cov-5.677013_2

Retrieval

E-value9.60e-09
Bitscore22.4
Identity to nearest0.271
Nearest characterisedEC:A0ABP6KM42

Structure

Methodesmfold
Mean pLDDT91.2
RMSD to IsPETase25.29 Å
Aligned fraction0.234

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

Active site

TriadS288/D338/H370
Ser–His2.89 Å
His–Asp3.14 Å
Cleft width18.85 Å
Cleft depth3.9 Å

Aromatic clamp: PHE229, PHE333, PHE371, TRP257, TRP295, TYR209, TYR345

Structure, superposed on IsPETase

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

Sequence

MHKRKKSILTTIAVASMILSQPIEASNWVQDENGWWWQEDNNSYPINKWQEINGHWYWFDNSGYMTTGWEFINEVWYWFNASGAMTTGWEFINGVWYWFDASGAMATGWEFINGVWYWFDASGAMTTDKWIDNYYVQADGTMATSKWIGDYYVDASGLWVDTRTEDTNPSPFKDSSFSACSINTTQLGKFQYWLYTPSNPTENMPLIVYLHGGSGKGNDLNLLTSVDGFPQYLQNGLLGDVRAYVIIPQLPTTQKGWADISESIYDLIDSMITNYQINKNNISLTGHSMGGTGTWNLACIYPMLFARIAPLSGSIRNTADTIDKLKNIPVKAFVGSADSIVSPNYSKEVVAALKAAGGNAEVIVFDGADHFSVPSLTFLDNNIDLVDWLIGNK