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-510751a72a3e

Human gut 367 aa · assembly ERZ24772237_FASTA_predicted_cds · contig ERZ24772237.24623-NODE-24628-length-1307-cov-4.008786_1

Retrieval

E-value2.00e-08
Bitscore21.3
Identity to nearest0.260
Nearest characterisedEC:A0A5M3W626

Structure

Methodesmfold
Mean pLDDT89.1
RMSD to IsPETase18.82 Å
Aligned fraction0.245

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

Active site

TriadS217/D301/H333
Ser–His3.26 Å
His–Asp3.11 Å
Cleft width26.31 Å
Cleft depth3.25 Å

Aromatic clamp: PHE221, PHE257, PHE258, PHE280, PHE312, PHE328, TRP225, TRP245, TRP261, TYR134, TYR143, TYR184, TYR189, TYR218, TYR249, TYR256

Structure, superposed on IsPETase

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

Sequence

IPPDFSEKVSDIATAVYDLTIGFDHGKTSLYAGGPDEQLTPLIGGRRHVTDYALTPDHHGVVFTESTMTVPSRLSYFDLATEEEHVIYDPNRRVTRDMGLVTPQTFNFQRDGFEIEGWYFPPQQATASHPAILYVHGGPAVGYGYTFFHEMQFLAAQGYGVICPNPRGGLGYGEAFTAAVIKHYGQGDYEDCMASVDEALKLDTTIDPDRLYVAGGSYGGFMTNWIVTHTHRFKAAVTQRSIANWLSMYGTSDIGYFFTPWELEGKWTGDLSDVKSLWDFSPLAHIDFAQTPTLVMHSENDQRCPIGQGEEFYIGLKLHGVDTKFMRFPNATHELSRSGLPNLRLARLAALVDWFKTHSATEESHQA