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-ce3bf3d15007

Human gut 246 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.165390-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-165390-length-1198-cov-15.745763_1

Retrieval

E-value4.30e-12
Bitscore33.4
Identity to nearest0.281
Nearest characterisedEC:A0A7W3LR11

Structure

Methodesmfold
Mean pLDDT91.2
RMSD to IsPETase13.24 Å
Aligned fraction0.174

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

Active site

TriadS141/D191/H223
Ser–His2.86 Å
His–Asp3.14 Å
Cleft width18.16 Å
Cleft depth4.37 Å

Aromatic clamp: PHE224, TRP110, TRP148, TYR63

Structure, superposed on IsPETase

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

Sequence

MKRRDFILGSALLGLAAAAGLPAWGAAPASFVQQNFAAPDGESLAYWLYTPEAPCPGMPLVVYLHGGSGKGSDLSLLLEADSLPRFLQQGQLAPAAYVVMPQLPRDCTGWTDRQTALLALVDHLVSQHQLDSRRVSLTGHSMGGTGTWAVALDHPQRFSAIAPLSGSVRMTQEALQSLASLPVWAVVGAKDTIVPPEASMRFVDALARVNGDCRCTVLPEADHFAVPAVYLDQNTGLLDWLTAQTR