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-7b3472deddea

Human gut 291 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.936-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-936-length-68487-cov-30.745520_37

Retrieval

E-value6.30e-15
Bitscore42.7
Identity to nearest0.324
Nearest characterisedEC:A0ABW2Y2H3

Structure

Methodesmfold
Mean pLDDT91.4
RMSD to IsPETase11.96 Å
Aligned fraction0.189

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

Active site

TriadS131/D227/H259
Ser–His3.16 Å
His–Asp3.26 Å
Cleft width22.63 Å
Cleft depth3.18 Å

Aromatic clamp: PHE175, PHE232, PHE264, PHE265, TRP166, TRP56, TRP62, TYR135, TYR167, TYR177, TYR89, TYR97

Structure, superposed on IsPETase

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

Sequence

MKEVLKINVEKPQYVTITGITYAQVDSWYGHCRRDLKLDLIYPEDFSGKTYPCVVWICGGAWLRMDRSAHLAYLSKLAQSGFVVASVEYRTSNEGEYPMQIQDVKAAIRYLRAHADRYRIDVEHFGVTGESAGGYLTCMAALDEAVSLDVGDYLEQSSKVQAACPWYPPTDTSKFPYQSAEQCAASPESLLLGFNVMKNPEKGYENSPVSKVTKDAPPFLIIHGMNDHTVPFSQSESLYETLEANGCDVTLLALEGADHADLQFFQDKIWERMISFFKEKLTRICQENIKS