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-2f34abd47dee

Human gut 246 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.35392-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-35392-length-6253-cov-11.440253_5

Retrieval

E-value7.90e-12
Bitscore32.5
Identity to nearest0.365
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT92.5
RMSD to IsPETase12.23 Å
Aligned fraction0.204

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

Active site

TriadS143/D193/H225
Ser–His2.98 Å
His–Asp3.11 Å
Cleft width22.36 Å
Cleft depth4.52 Å

Aromatic clamp: PHE188, PHE226, PHE84, TRP112, TRP150, TYR109, TYR233, TYR64

Structure, superposed on IsPETase

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

Sequence

HTVLTPRAVPAAPRSIPEETVEATQPVQTSGLRETTFTLSDGSSRKCLFYTPGSDCSGLGLIVYLHGGSGKGEDLSLITQAEGFPSYLQSGQLGSPNACVLIPQLPATYRGWSDMDGVLMQLISAAVREYDLDSANVSLTGHSMGGTGVWAIAAAHPGTFARIAPLSGSIRKTDENLEALKWVPVYAFVGDADTIVPPESSEAFISALQDQGSNARIEILEGADHFAVPGLAYLGSYGLVDWLIGN