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-b72bddf9f270

Human gut 189 aa · assembly ERZ4560891_FASTA_predicted_cds · contig ERZ4560891.6826-Hadza-MoBio-C-REDO-D-10-1550--NODE-6826-length-3058-cov-1.900369_2

Retrieval

E-value1.10e-10
Bitscore28.8
Identity to nearest0.319
Nearest characterisedEC:A0ABW1CC56

Structure

Methodesmfold
Mean pLDDT94.1
RMSD to IsPETase9.83 Å
Aligned fraction0.177

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

Active site

TriadS85/D135/H167
Ser–His2.9 Å
His–Asp3.2 Å
Cleft width17.52 Å
Cleft depth4.35 Å

Aromatic clamp: PHE130, PHE168, PHE26, TRP54, TRP92, TYR6

Structure, superposed on IsPETase

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

Sequence

MPLIVYLHGGSGKGDDLNLITAVDGFPQYLQSGQLGDVRAYVVIPQLPSTQKGWVNAAESISELIDHTVSTYKINRNNISLTGHSMGGTGTWNLACTYPSLFARIAPLSGSIRNTPDIIDNLKNIPVRAFVGSADTIVPPDSSKEVIAALKAAGGSAEITVFDGADHFSVPSLTFLDTNIDLIGWLISG