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-4fcf277b9b6f

Human gut 325 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.4967-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-4967-length-20460-cov-15.269784_7

Retrieval

E-value2.00e-11
Bitscore31.2
Identity to nearest0.314
Nearest characterisedEC:A0A365H755

Structure

Methodesmfold
Mean pLDDT84.5
RMSD to IsPETase20.67 Å
Aligned fraction0.238

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

Active site

TriadS222/D272/H304
Ser–His2.91 Å
His–Asp3.14 Å
Cleft width20.52 Å
Cleft depth4.06 Å

Aromatic clamp: PHE163, PHE267, PHE305, TRP191, TRP229, TRP33, TYR143, TYR312

Structure, superposed on IsPETase

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

Sequence

MRKLQIFLFMLLLILSGCSGQERLDSSGVAVDWLEHTVPTEAPPTMPTAPAEEAHPAETKPIPEPIQPETTTPTTVPVRERQEEPRTQQKENVSESVKTGRSVAEQQATGMQQTTLELSGGTSVNCWLYIPEEYSAAPGLIVYLHGGSGKGTDLNLITDAGGFPQYLQSGALGLLSSYVLIPQLPQNLKGWSDMDDTLMEMIRTVVRDYGINLSNISLTGHSMGGTGVWSIAAAYPGYFARVAPLSGSIRNTRENVQALLNTPVYAFVGEDDTIVDPEASIAFVNALTEAGGDATLVEIEGADHFSVPEKAYLGSYGLVAWLQGK