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-c948848b24c0

Human gut 257 aa · assembly ERZ24772358_FASTA_predicted_cds · contig ERZ24772358.11695-NODE-11695-length-4058-cov-5.444167_2

Retrieval

E-value8.40e-11
Bitscore29.1
Identity to nearest0.284
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT90.6
RMSD to IsPETase11.78 Å
Aligned fraction0.192

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

Active site

TriadS155/D203/H235
Ser–His2.9 Å
His–Asp3.07 Å
Cleft width20.44 Å
Cleft depth3.43 Å

Aromatic clamp: PHE113, PHE198, PHE230, PHE242, PHE58, TRP104, TRP238, TYR103, TYR106, TYR162

Structure, superposed on IsPETase

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

Sequence

MKQFVLFFISLFLLGVGTRSQEMYQKKVFISSRGDSLNYRLLRPEVEKTGLQYPLVLFLHGAGERGSDNEKQLTHGGQMFLNPVNREKYPAFVLVPQCPEKDYWAYTSRPSSFIPSEMPAGQEITPVLRAVKELLDTYLDLPQVDRNRIYVVGLSMGGMATYDLAVRFPDTFAAAVPICGTVNPVRLADAANVRFRIFHGDADNVVPVEGSREAYKALKNLGVEVEYIEFPGCNHGSWNPAFNYPGFMEWVFAQRKR