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-8f1b2a02fcc4

Human gut 414 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.126004-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-126004-length-1975-cov-12.997366_1

Retrieval

E-value6.50e-12
Bitscore32.8
Identity to nearest0.253
Nearest characterisedEC:A0A7X0U3W9

Structure

Methodesmfold
Mean pLDDT90.2
RMSD to IsPETase20.49 Å
Aligned fraction0.230

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

Active site

TriadS311/D361/H393
Ser–His2.83 Å
His–Asp3.11 Å
Cleft width16.0 Å
Cleft depth4.43 Å

Aromatic clamp: PHE252, PHE356, TRP280, TRP318, TRP401, TYR232

Structure, superposed on IsPETase

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

Sequence

MKQTLNKILAMLLAAILLAAPVCAAQTGYTDVPENAWYEEAIRTVTEQGWMNGTGSGKFSPNATLTRAMLATVLWRMENCPAAAATGNFTDTVRGSWYDGGVSWCVAEGIFQGFPDGSFRPNDAITREQLALVFYRYADAKPTETAAKVSVKNGCSWALDACAWANAEGLFTDALGTLDLCAPASRAEIAYWLAHFDSGTSASSLTEGSFEGLGYLLYTPENAEKNMPLLVYLHGGHGKGSDLSVLTTTDGFPQYLADGLLGKIPAYVLIPQLPASEKGWLSSADTVMALIDTICEEKTIDRSRIALTGHSMGGTGTWDLALAYPDIFSRVAPMSGSIKTTSDTLKTLETMPIWAFVGEDDVVVKPESTETFIESVSEQNSDARVTVFEATDHVGVLQKAWLENGKALLNWLLQ