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-0c8bacc3e1d3

Human gut 358 aa · assembly ERZ4560756_FASTA_predicted_cds · contig ERZ4560756.13823-Hadza-MoBio-hadza-E-H-G-1-1731--NODE-13823-length-7588-cov-4.305286_6

Retrieval

E-value2.10e-11
Bitscore31.1
Identity to nearest0.296
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT80.6
RMSD to IsPETase17.58 Å
Aligned fraction0.230

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

Active site

TriadS254/D304/H336
Ser–His3.0 Å
His–Asp3.03 Å
Cleft width21.88 Å
Cleft depth3.14 Å

Aromatic clamp: PHE195, PHE299, PHE337, PHE83, TRP223, TRP261, TRP85, TYR175, TYR344

Structure, superposed on IsPETase

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

Sequence

MMYRILILTVLAVWLILTLVGIGVVFRGGGEKSLAVPSPETEEPVEVQWQETEPPVPDSMEPTETSATVPQEEIPLQTEAAEFHWKPTEETQPTEPPRQDQPNQTFLPVPKSVVEAQSVEKSLSEEQRAVADPEPEIPEETATGLNAMDTRLDILRRCWLYTPTNPQQNMPLIVYLHGGSGKGDDLNLITAVDGFPSYLQSGSFGNLRAYVLIPQLPAEQKGWAEVSDQLYELIQNLLETRGIDRGNISLTGHSMGGTGTWSIGAAYPSLFARIAPLSGSVRSPESTAAKLSDTPVWAFVGSEDTIVPPESSEQTIGWLMELSDQAKITVLEGADHFCVPSLAYLDGERNLVGWLIGG