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-43edeb782a78

Human gut 345 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.3224-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-3224-length-42818-cov-6.649400_11

Retrieval

E-value6.50e-12
Bitscore32.8
Identity to nearest0.276
Nearest characterisedEC:A0A8J3PRQ9

Structure

Methodesmfold
Mean pLDDT81.6
RMSD to IsPETase23.73 Å
Aligned fraction0.249

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

Active site

TriadS242/D292/H324
Ser–His2.98 Å
His–Asp3.19 Å
Cleft width21.22 Å
Cleft depth2.81 Å

Aromatic clamp: PHE183, PHE251, PHE287, PHE325, PHE59, PHE64, TRP211, TRP249, TYR163

Structure, superposed on IsPETase

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

Sequence

MKKISICLCLLLLLSGCRAKVSAEPESFPTVSAPAETVPSTETEPTADSTEAETEASTFRESEFPESTPPIVAETLPPTVPNPSPTAAAAPVDTNPPTAPKGTDPESVSTEEPISEIVWNPEPQSSDASGLQQTTLSLSDGTEVRCWLYIPAAPDPNPGLIVYLHGGSGKGNDLNKITEVDGFPQYLQSGSLGILSCYVLIPQLPASCKGWSDWDSTVMSMIQSVTSQYGIDASRISLTGHSMGGTGAWSFAAAHPGFFARVAPLSGSIRCTEEGVQALKDTPIHAFTGAADTIVKPESSEAMIHALVSAGGDARLTEIPDADHFSVPALAYLGDYGLLDWLQGN