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-7d7833871da4

Human gut 255 aa · assembly ERZ4239610_FASTA_predicted_cds · contig ERZ4239610.4264-NODE-4264-length-3093-cov-3.669190_3

Retrieval

E-value1.30e-11
Bitscore31.8
Identity to nearest0.310
Nearest characterisedEC:A0ABQ4H167

Structure

Methodesmfold
Mean pLDDT92.1
RMSD to IsPETase10.74 Å
Aligned fraction0.177

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

Active site

TriadS154/D202/H234
Ser–His2.93 Å
His–Asp3.16 Å
Cleft width20.62 Å
Cleft depth3.46 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

MKRLISAICLLFFLLPLPAQETYQKEIFISSRGDTLQYRLLQPENMKKSEKYPLVLFLHGAGERGNDNERQLTHGGQMFLNPVNREKYPAFVLAPQCPETGYWAYSARPESFLPNEMPLNEPITPIFQTVKDLLDTYLAMPQVDKSRIYIVGLSMGGMGTFDMAVRFPEIFAAAVPICGTVNVARLKAAKSVKFRIFHGDADNVVTPEGSRAAYRTLKKAGADVEYIEFPGCNHGSWNPAFNYPDFMNWLFSQKK