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-3ff2e9cf031c

Human gut 215 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.335084-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-335084-length-646-cov-1.133568_1

Retrieval

E-value3.70e-11
Bitscore30.3
Identity to nearest0.355
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT93.5
RMSD to IsPETase11.67 Å
Aligned fraction0.177

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

Active site

TriadS116/D166/H198
Ser–His2.94 Å
His–Asp3.2 Å
Cleft width22.31 Å
Cleft depth4.51 Å

Aromatic clamp: PHE161, PHE199, PHE57, TRP123, TRP85, TYR206, TYR37, TYR82

Structure, superposed on IsPETase

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

Sequence

QTSGLRETTFTLSDGSSRKCLFYTPGSDCSGLGLIVYLHGGSGKGEDLSLITQAEGFPSYLQSGQLGSPNACVLIPQLPATYRGWSDMDGVLMQLISAAVREYDLDSANVSLTGHSMGGTGVWAIAAAHPGTFARIAPLSGSIRKTDENLEALKWVSVYAFVGDADTIVPPESSEEFISALQDQGSNARIEILEGADHFAVPGLAYLGGYGLVDW