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-536b4c720ca1

Human gut 212 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.92722-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-92722-length-2636-cov-2.199687_2

Retrieval

E-value1.70e-08
Bitscore21.6
Identity to nearest0.313
Nearest characterisedEC:A0ABV5TJR7

Structure

Methodesmfold
Mean pLDDT92.9
RMSD to IsPETase14.13 Å
Aligned fraction0.143

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

Active site

TriadS110/D160/H192
Ser–His2.92 Å
His–Asp3.17 Å
Cleft width20.6 Å
Cleft depth4.57 Å

Aromatic clamp: PHE155, PHE69, TRP117, TRP79, TYR190, TYR197, TYR199, TYR28

Structure, superposed on IsPETase

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

Sequence

MALESGQRFNYFLYTPKEAKEGLPLILYLHDGSGKPTTQEGNLDLLTEGDGLPKFVKEKQISPTSYIVFPQLPYGKKGWSDVKVDVFTFLNNISKNLKRDNSKISITGHSMGGKGCWDISLSNPNLFYKIAPLSGNVTLNDDNLNKLKNKPVWAFVGTEDTIVDPQSSIDFISSLSKINTQAKITIIEGYTHCDVPYVYLSEEYNLLSWLVE