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-7e1295e1f268

Human gut 416 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.12578-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-12578-length-11609-cov-15.485432_11

Retrieval

E-value3.20e-11
Bitscore30.5
Identity to nearest0.293
Nearest characterisedEC:A0ABP6KM42

Structure

Methodesmfold
Mean pLDDT90.3
RMSD to IsPETase23.64 Å
Aligned fraction0.226

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

Active site

TriadS313/D363/H395
Ser–His2.85 Å
His–Asp3.16 Å
Cleft width16.91 Å
Cleft depth4.67 Å

Aromatic clamp: PHE254, PHE358, TRP282, TRP320, TYR234

Structure, superposed on IsPETase

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

Sequence

MKTKIFTALVAAVLLASTFIFPVNAASTIFTDVPSDAWYYDSVGYVYEKGWMNGTGNNRFSPDGSLTRAMMAVILWRLEDRPDFGQTMTFKDTISDAWYADGLSWCIENGFFTGYPDGSFKPYDSVTREQLALIFYRYANASPADSAGKAELKNGCAWASDACKWANAKGLFTDALGTLDLCASVGRAEIACWLFNYDTVCEDAPSLTEGSFEEMNYLLYKPANAAADMPLIVYLHGGHGKGSDLSVLTGTDGFPQYLADGLLGEISAYVLIPQLPEDQRGWISDADIVMQLIEHICNEDRIDRNRISLTGHSMGGTGTWDLALAYPDTFSHIAPMSGSVQTTSQNLDALKNTKVWAFAGEDDVVVKPESSEKFVAALKMYDQDAKITVFSNTDHIGVPQKAWLENGKELLNWLTE