Marc C. Deller, D.Phil.
marcdeller.com eloratherapeutics.com marc@marcdeller.com GitHub DOI 10.5281/zenodo.21807353 
########     ###    ##    ## ########  ######  
##     ##   ## ##   ###   ##    ##    ##    ## 
##     ##  ##   ##  ####  ##    ##    ##       
########  ##     ## ## ## ##    ##     ######  
##        ######### ##  ####    ##          ## 
##        ##     ## ##   ###    ##    ##    ## 
##        ##     ## ##    ##    ##     ######

PETase ANnotation and Triage System

Nature's solution to a human-made problem, and structural learnings from Nature

PANTS-a66878eeab8c

Human gut 286 aa · assembly ERZ4560321_FASTA_predicted_cds · contig ERZ4560321.38789-Hadza-MoBio-hadza-E-H-G-21-1740--NODE-38789-length-3486-cov-47.112350_3

Retrieval

E-value1.30e-10
Bitscore28.5
Identity to nearest0.303
Nearest characterisedEC:A0ABW1CGM7

Structure

Methodesmfold
Mean pLDDT83.5
RMSD to IsPETase15.54 Å
Aligned fraction0.185

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

Active site

TriadS170/D220/H252
Ser–His2.97 Å
His–Asp3.12 Å
Cleft width19.23 Å
Cleft depth4.36 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

MKSKWIRAGATVLLMAGLLGTGYIESHKERALNTIDASAIATTLSAELGSENEEVPAQLLMCSTSTSQIETFRYWLYTPKNPVENMPLIVYLHGSSGKGDDLNILMNEDGFPQYLKNGQLGDVPAYILIPQLPAEKRGWASVSQSVYQLISETVSTYQIDSDNISLTGHSMGGTGTWNLAAQYPQMFARIAPLSGSARGQAAKLEALKEIPVRAFVGSDDTVILPEYSESAVSELNALGGNAQITIFEDADHFAVPSQTYLDPSISLVNWLIGNDAEKENDNETVL