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-ae60e2adfca2

Human gut 389 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.16034-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-16034-length-12382-cov-4.003332_9

Retrieval

E-value3.60e-10
Bitscore27.0
Identity to nearest0.327
Nearest characterisedEC:A0ABP6KM42

Structure

Methodesmfold
Mean pLDDT73.6
RMSD to IsPETase18.91 Å
Aligned fraction0.211

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

Active site

TriadS284/D334/H366
Ser–His2.85 Å
His–Asp3.13 Å
Cleft width20.23 Å
Cleft depth2.74 Å

Aromatic clamp: PHE226, PHE329, PHE367, TRP253, TRP291, TYR206, TYR373, TYR48

Structure, superposed on IsPETase

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

Sequence

MKKKFAFLLIAAILLTFASCGEVSSELPMPVDDSSRMNVSQNEISVPYDAELEDEAEDSAVRDISPEEVLEISSGMSAHNDVSYDNSFQSEEPDCKTSETTSETSEESFEPASEYQPEEAPAEQSEDVSEEFSEEASAERSEDVSVEISEPISDEMNDESDEASEPEENIPASFTRQVFRYADGAELKYWLYTPENPVSGMPFLVYLHGGSGKGNDLELITAVDGFPKYLSDGLISPDAYVIIPQLSADRRGWSDIGTQLIRLIASVVKTYCVDEMKISLTGHSMGGTGAWQLALMYPGTFSCVAPMSGSVTLSQQNIAKLKNIPVWAFVGSADTIVPPESSQRFVEALESAGGNAKITVIDGADHFAVPAAYLDKSIDVIGWLINQTR