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-88949e1b709e

Compost 316 aa · assembly ERZ10545954_FASTA_predicted_cds · contig ERZ10545954.1754-NODE-1754-length-6818-cov-15.483365_1

Retrieval

E-value5.40e-09
Bitscore23.2
Identity to nearest0.490
Nearest characterisedPLC:F4QTD6

Structure

Methodesmfold
Mean pLDDT89.5
RMSD to IsPETase16.42 Å
Aligned fraction0.230

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

Active site

TriadS173/D233/H261
Ser–His2.97 Å
His–Asp2.6 Å
Cleft width20.32 Å
Cleft depth1.99 Å

Aromatic clamp: PHE13, PHE172, PHE199, PHE236, PHE78, TRP266, TYR137, TYR226, TYR265

Structure, superposed on IsPETase

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

Sequence

MALQVRAAEELPFKSTMTDAERVQEEAQRARQNAMPDTPGTGRFPAIKEEIRTPVPQVLYRPANLAALGNTRLGIYVFGNGACVDDGASSRLHLLEIASHGYLAIAPGRILNGPGATGPRPPPAATQAPELNVRSSYKDLLQAIDWAIAQNADPKSPYYGRIDTTAIAASGFSCGGAQAMRVAADPRVKTLVMMNSGLFDDGASASIPEMDVRKAALKDVKGPVLYVIGGETDTAFGNAQDDFSRISHVPVVLANLQGVGHGGTYWEPNGGKAATTVVSWLEWQLRGDARSAASFKGRDCGLCRNKDWTIEKKRVD