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-b0038dde71e1

Human gut 256 aa · assembly ERZ24772404_FASTA_predicted_cds · contig ERZ24772404.889-NODE-889-length-30141-cov-47.716346_12

Retrieval

E-value2.30e-12
Bitscore34.2
Identity to nearest0.310
Nearest characterisedEC:A0ABT4UC71

Structure

Methodesmfold
Mean pLDDT91.7
RMSD to IsPETase12.07 Å
Aligned fraction0.185

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

Active site

TriadS154/D202/H234
Ser–His2.95 Å
His–Asp3.19 Å
Cleft width21.11 Å
Cleft depth3.59 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

MKRIIGILCGLFFFLFSFAQETFQKETYISSRGDTLLYRLLRPEVMKPDEKYPLVLFLHGAGERGNDNEKQLVHGGQMWLNPVNREKYPAFILAPQCPETGYWAYTERPSSFAPADMPLEVPVSPIFRTLKELLDFYLAMPQIDKDRIYVMGLSMGGMGTFDMAVRYPEIFAAAIPICGTVNPARLKAGKSVKFRIFHGDADNVVTPKGSRAAYRALKAIGADVEYIEFPGCNHGSWNPAFNYPDFMEWLFNQKKK