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-db063e52995d

Human gut 255 aa · assembly ERZ4226354_FASTA_predicted_cds · contig ERZ4226354.802-NODE-802-length-11016-cov-5.039960_7

Retrieval

E-value1.50e-11
Bitscore31.6
Identity to nearest0.310
Nearest characterisedEC:A0ABQ4H167

Structure

Methodesmfold
Mean pLDDT92.9
RMSD to IsPETase11.05 Å
Aligned fraction0.174

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

Active site

TriadS154/D202/H234
Ser–His2.92 Å
His–Asp3.13 Å
Cleft width20.71 Å
Cleft depth3.51 Å

Aromatic clamp: PHE112, PHE161, PHE197, PHE229, PHE241, PHE57, TRP103, TRP237, TYR102, TYR105

Structure, superposed on IsPETase

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

Sequence

MKRLISAICVLFFLLPLSAQETYQKETFISSRGDTLQYRLLQPENMKKSEKYPLVLFLHGAGERGNDNERQLTHGGQMFLNPVNREKYPAFVLAPQCPETGYWAYSARPESFLPNEMPLNEPITPIFQTVKDLLDTYLAMPQVDKSRIYIIGLSMGGMGTFDMAVRFPEIFAAAVPICGTVNVARLKAAKSVKFRIFHGDADNVVTPEGSRAAYRTLKKEGADVEYIEFPGCNHGSWNPAFNYPDFMSWLFSQKK