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-efa74b948904

Human gut 262 aa · assembly ERZ4560895_FASTA_predicted_cds · contig ERZ4560895.34964-Hadza-MoBio-hadza-A-D-J-9-1548--NODE-34964-length-1229-cov-1.781250_1

Retrieval

E-value2.40e-15
Bitscore44.0
Identity to nearest0.314
Nearest characterisedEC:A0ABW2Y2H3

Structure

Methodesmfold
Mean pLDDT92.3
RMSD to IsPETase14.28 Å
Aligned fraction0.189

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

Active site

TriadS102/D198/H230
Ser–His3.17 Å
His–Asp3.23 Å
Cleft width22.55 Å
Cleft depth3.28 Å

Aromatic clamp: PHE146, PHE203, PHE235, PHE236, TRP137, TRP27, TRP33, TYR106, TYR138, TYR148, TYR60, TYR68

Structure, superposed on IsPETase

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

Sequence

GHCRRDLKLDLIYPEDFSGKTYPCVVWICGGAWLRMDRSAHLAYLSKLAQSGFVVASVEYRTSNEGEYPMQIQDVKAAIRYLRAHADRYRIDAEYIGVTGESAGGYLTCMAALDEAVSLDVGDYLEQSSKVQAACPWYPPTDTSKFPYQNAEQCAASPESLLLGFNVMRNPKKGYENSPVSKVTKDAPPFLIIHGMNDHTVPFSQSESLYETLEANGCDVTLLALEGADHADLQFFQDKIWERMISFFKEKLTRICQENIKS