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-fcac028beb3f

Human gut 382 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.105981-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-105981-length-1377-cov-2.423077_1

Retrieval

E-value9.20e-09
Bitscore22.4
Identity to nearest0.293
Nearest characterisedEC:A0ABQ2QK59

Structure

Methodesmfold
Mean pLDDT83.5
RMSD to IsPETase27.78 Å
Aligned fraction0.242

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

Active site

TriadS197/D246/H278
Ser–His2.99 Å
His–Asp3.1 Å
Cleft width21.27 Å
Cleft depth2.83 Å

Aromatic clamp: PHE160, PHE241, PHE253, PHE285, TRP143, TRP277, TRP281, TYR142, TYR273, TYR99

Structure, superposed on IsPETase

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

Sequence

MKPSIKSTLSVLILLLTGVCLNGQQKMLEARHFESSDGFSLPYQISWGRPKSPEGTAPGREIPLIGVADVSLRGLGSPEEGEQKTFGSPSFARHPLLLYLHGAGERGSDNMAQLNHGRDLFLGSEELEDVIVVVPQCPSDGYWVDIVRPTTREECAARTFPKDKDMTIPLKAVKELLDSLVDSGVVDTRRIYCTGLSMGGMGTLDLMMRYPDFFAAVQPICGAVNIDRISAYKGNTAVRLFHGDCDETVPVHFSREAFEAFKAVGVETEYVEYRGVWHNSWDNAFAEKDFLSWLLKHSTAPHTGDMSVSLENGWRFRQANMHDWHPATVPGTVHTDLADNGMISDPYIGMNERDVQWIDKEDWVYETTFDVNDSLFFLNNID