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-bd4dce26ae0c

Human gut 304 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.107450-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-107450-length-1788-cov-6.107539_1

Retrieval

E-value3.70e-11
Bitscore30.3
Identity to nearest0.316
Nearest characterisedEC:A0ABP6DBE2

Structure

Methodesmfold
Mean pLDDT89.5
RMSD to IsPETase16.61 Å
Aligned fraction0.242

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

Active site

TriadS201/D251/H283
Ser–His2.92 Å
His–Asp3.14 Å
Cleft width17.03 Å
Cleft depth4.53 Å

Aromatic clamp: PHE142, PHE246, PHE284, TRP170, TRP208, TYR122, TYR291

Structure, superposed on IsPETase

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

Sequence

MRKFQILLLALLIVLSGCSGRSEPSPSGTETVPPVSETEVPQTESTAQTQLTEPETTAPETTAPSTAFTEPEPEPTEATQPSVPEPAAGLQQVTLTLSHGRTADCWLYVPEAPGANPGLIVYLHGGSGKGDDLNLITEAGGFPQYLQSGQLGALSSYVLIPQLPQSLKGWSDMDNGLMDMIRTVVRTYGIDTANISLTGHSMGGTGVWSIAAAHPGFFARIAPLSGSIRNTPENVQALKDTPVYAFVGTEDTIVKPESSIAIVDALTAAGGTAQIAEIEGADHFAVPERAYLGDYGLVEWLEGM