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-cf5b61686b69

Human gut 257 aa · assembly ERZ24772238_FASTA_predicted_cds · contig ERZ24772238.907-NODE-907-length-31281-cov-48.243163_11

Retrieval

E-value1.00e-11
Bitscore32.1
Identity to nearest0.322
Nearest characterisedEC:A0ABT0G6E6

Structure

Methodesmfold
Mean pLDDT91.8
RMSD to IsPETase8.30 Å
Aligned fraction0.200

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

Active site

TriadS155/D203/H235
Ser–His2.93 Å
His–Asp3.07 Å
Cleft width21.63 Å
Cleft depth3.41 Å

Aromatic clamp: PHE113, PHE198, PHE230, PHE242, PHE58, PHE95, TRP104, TRP238, TYR103, TYR106, TYR162

Structure, superposed on IsPETase

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

Sequence

MKKLILLLSVLLFSLEFVAAQDEYERSVFVSSSGDSLNYRLLEPEVMQAGEKYPLVLFLHGAGERGNDNEKQLTHGGQMFLNPVNREKYPAFVLFPQCPESGYWAYENRPQSFIPTQMPVGKEMPSVFQAVKELLDMYLANPQVDKSRVYIMGLSMGAMGTYDMVSRFPDIFAAAVPICGTVNPTRLSAARNVAFRIFHGDADDVVPVAGSRQAYKALKAAGASVEYIEFPGCNHGSWNPAFNYPDFMKWLFTQKKK