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-fd024a17bdb9

Human gut 279 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.63504-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-63504-length-2580-cov-1.836596_2

Retrieval

E-value1.20e-09
Bitscore25.4
Identity to nearest0.329
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT86.7
RMSD to IsPETase14.54 Å
Aligned fraction0.226

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

Active site

TriadS135/D183/H217
Ser–His3.04 Å
His–Asp2.91 Å
Cleft width19.67 Å
Cleft depth4.31 Å

Aromatic clamp: PHE144, PHE223, PHE224, PHE265, PHE63, TRP106, TYR139, TYR80

Structure, superposed on IsPETase

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

Sequence

LIMKRLAISIIFMAALLFAPLCANAQYDFIRPVKDAIPGGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGSWNPKKINDVLEWTKKNYACDSTRVYVIGMSLGGYGTLDFAGTYPDKVAAALAMCGGCSLKDRTPLGKVPLWIIHGTADRAVPISMSKSVVNDLERTGNDSRLRYTWLQGANHGVPARFFYMRKTYEWLFSHSLLDEGRPVNRETTLDMSDVPTAYRDMDFKSADPETVYETTIK