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-db3be4e6f5fa

Human gut 286 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.51196-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-51196-length-3120-cov-46.414394_3

Retrieval

E-value6.10e-11
Bitscore29.6
Identity to nearest0.302
Nearest characterisedEC:A0ABP8UBC5

Structure

Methodesmfold
Mean pLDDT83.1
RMSD to IsPETase18.10 Å
Aligned fraction0.192

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

Active site

TriadS170/D220/H252
Ser–His2.96 Å
His–Asp3.14 Å
Cleft width19.15 Å
Cleft depth4.4 Å

Aromatic clamp: PHE111, PHE215, PHE253, TRP139, TRP177, TYR227, TYR91

Structure, superposed on IsPETase

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

Sequence

MKSKWIRAGAAVLLMAGLLGTGYIESHKERALNTIDASAIATTLSAELGSENEEVPAQLLMCSTSTSQIETFRYWLYTPKNPVENMPLIVYLHGSSGKGDDLNILMNEDGFPQYLKNSQLGDVPAYILIPQLPTEKRGWASVSQSVYQLISETVSTYQIDSDNISLTGHSMGGTGTWNLAAQYPQMFARIAPLSGSARGQAAKLEVLKDIPVWAFVGSDDTVILPEYSENAVSELNALGGNAQITIFEGADHFAVPSQTYLDPSISLVNWLIGNDAEKENDNETVL