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-49d48a9af071

Human gut 264 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.1013-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-1013-length-85599-cov-8.813650_80

Retrieval

E-value2.20e-09
Bitscore24.5
Identity to nearest0.310
Nearest characterisedEC:A0A7W3N2I8

Structure

Methodesmfold
Mean pLDDT92.2
RMSD to IsPETase15.72 Å
Aligned fraction0.189

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

Active site

TriadS162/D212/H244
Ser–His2.88 Å
His–Asp3.23 Å
Cleft width19.01 Å
Cleft depth4.63 Å

Aromatic clamp: PHE121, PHE207, PHE245, TRP131, TRP169, TYR242, TYR251, TYR80

Structure, superposed on IsPETase

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

Sequence

MKVRKLTEACFLPLLLLCSCANAGNSSIGNTESENIKSTSDNVSPSSFDALALTLESGQKFNYYLYTPENAIEDMPLILYLHGGSGKPTSAEGDLNLLTNEDGLPKFVKENKVSPNSYIVFPQLPYGKRGWSDVGNDLFSFLNEVSAELKCNKGRISITGHSMGGKGTWDIALSNPNAFYKIAPLSGNVTLNDANLNKLKDKPVWAFVGTDDTIVDPQSSIDFIHSLSKMNDEAKITIIEGYTHFDVPNVYLSSDYHLLSWLVD