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-9d75aa38ae57

Compost 257 aa · assembly ERZ794970_FASTA_CDS_annotated · contig ERZ794970.3997-NODE-3997-length-5956-cov-3.240298_4

Retrieval

E-value5.30e-14
Bitscore39.7
Identity to nearest0.219
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT94.5
RMSD to IsPETase8.89 Å
Aligned fraction0.170

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

Active site

TriadS125/D204/H239
Ser–His2.92 Å
His–Asp2.81 Å
Cleft width22.36 Å
Cleft depth3.23 Å

Aromatic clamp: PHE129, PHE160, PHE240, PHE39, PHE90, PHE95, TRP153, TRP43, TRP91, TYR152, TYR159, TYR40, TYR71, TYR89

Structure, superposed on IsPETase

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

Sequence

MTDYLKAKHILEEKININGIPAILFRPREKEGSFPTIIFYHGWSSNKEKQRMRGFILASVGYQVVIPDAIYHGERNPLPNYKPKNAGKYFWEVIFNNMEEASTIIDELVSKYDAAPNRIGVTGHSMGGFTAAGIFTHNPNIKALVVLNGSCYWENSNEYFAKALHIKEDEEIKKLIEKVSQLDPMNNIDLLIDRPILILHGEKDSSVPIESQSLFYNKVEAKYKHKDRIKFIAYPNLNHFVTTNMMEETIAWFWKNL