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-d8af9b71ada5

Human gut 217 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.156806-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-156806-length-950-cov-2.254296_2

Retrieval

E-value5.00e-12
Bitscore33.2
Identity to nearest0.365
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT94.5
RMSD to IsPETase11.74 Å
Aligned fraction0.185

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

Active site

TriadS114/D164/H196
Ser–His2.95 Å
His–Asp3.21 Å
Cleft width22.44 Å
Cleft depth4.62 Å

Aromatic clamp: PHE159, PHE197, PHE55, TRP121, TRP83, TYR204, TYR35, TYR80

Structure, superposed on IsPETase

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

Sequence

SGLRETTFTLSDGSSRKCLFYTPGSDCSGLGLIVYLHGGSGKGEDLSLITQAEGFPSYLQSGQLGSPNACVLIPQLPATYRGWSDMDGVLMQLISAAVREYDLDSANVSLTGHSMGGTGVWAIAAAHPGTFARIAPLSGSIRKTDENLEALKWVPVYAFVGDADTIVPPESSEEFISALQDQGSNARIEILEGADHFAVPGLAYLGGYGLVDWLIGN