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-095131806de6

Human gut 277 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.39468-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-39468-length-4327-cov-26.081176_5

Retrieval

E-value2.90e-09
Bitscore24.1
Identity to nearest0.319
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT86.5
RMSD to IsPETase13.12 Å
Aligned fraction0.219

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

Active site

TriadS133/D181/H215
Ser–His3.06 Å
His–Asp2.93 Å
Cleft width19.6 Å
Cleft depth4.33 Å

Aromatic clamp: PHE142, PHE221, PHE222, PHE263, PHE61, TRP104, TYR137, TYR78

Structure, superposed on IsPETase

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

Sequence

MKRLSISIIFMAALLFAPLCANAQYDFIRPVKDVIPGGYNFWVYTPTEYYYTLNETPVIIFLHGQSLCGRDLNRVRRYGPLDAIVKGRQVDALVVVPQNPGGSWNPKKINDVLEWTKKNYACDSTRVYVIGMSLGGYGTLDFAGTYPDKVAAALAMCGGCSLKDRTPLGKVPLWIIHGTADRAVPISMSKSVVNDLERTGNDSRLRYTWLQGGNHGVPARFFYMRKTYEWLFSHSLLDEGRPVNRETTLDMSDVPTAYRDMDFKSADPETVYETTIK