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-7c9345861335

Human gut 325 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.8985-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-8985-length-19853-cov-6.178449_6

Retrieval

E-value1.50e-11
Bitscore31.6
Identity to nearest0.295
Nearest characterisedEC:A0A365HAJ8

Structure

Methodesmfold
Mean pLDDT84.0
RMSD to IsPETase21.14 Å
Aligned fraction0.238

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

Active site

TriadS222/D272/H304
Ser–His2.92 Å
His–Asp3.15 Å
Cleft width19.2 Å
Cleft depth2.95 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

MRKLQIFLFMLLLILSGCSGQERLDSSGVAVDWLEHTVPTEAPPTMPTAPAEEAHPAETKPIPEPIQPETTTPTTVPVRERQEEPRTQQKENVSESVKTGRSVAEQQATGMQQTTLELSGGTSVNCWLYIPEEYSAAPGLIVYLHGGSGKGTDLNLITDAGGFPQYLQSGALGLLSSYVLIPQLPQNLKGWSDMDDTLMEMIRTVVRDYGINLSNISLTGHSMGGTGVWSIAAAHPGYFAGVAPLSGSIRNTRENVQALLNTPVYAFVGEDDTIVDPEASIAFVNALTEAGGDATLIEIEGADHFSVPEKAYLGSYGLVAWLQGK