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-f76ac70478bd

Landfill 391 aa · assembly ERZ782921_FASTA_CDS_annotated · contig ERZ782921.160-NODE-160-length-44558-cov-9.922859_2

Retrieval

E-value2.40e-27
Bitscore83.5
Identity to nearest0.353
Nearest characterisedEC:A0ABW2SV52

Structure

Methodesmfold
Mean pLDDT92.6
RMSD to IsPETase11.23 Å
Aligned fraction0.253

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

Active site

TriadS147/D197/H228
Ser–His3.06 Å
His–Asp3.39 Å
Cleft width18.05 Å
Cleft depth2.84 Å

Aromatic clamp: PHE154, PHE231, PHE70, PHE74, TYR111, TYR78, TYR81

Structure, superposed on IsPETase

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

Sequence

MKQRISLLFPFIFFTISILQAQPFSVAYQDAEYVDSERADRVVNARIFYPSNQAGEAWPFAEGTFPVIVFAHGFVMPYTAYNLYWESFVAEGYVVVMLDTETGISPSHQDYALDMVFLVEKLQAESLLEDSPFYQKLNGLSAVMGHSMGGGASFLAIKNSSAIQTMVTLAAAETNPGAIAAASEIEQPSLVIAGSIDCVTAPADHQLPMYNALISDSKTYIDIIGGTHCQFASQSSVCELGELFCEEAGLSREEQLAISIQFALLWFNFHLKNQCEAAQAFQSLLATNSSISYQQSEELLCLGSLIFPNSREPLRIKAFPNPSTSQTSLSFNRPLYNGKISIINQQGIEVHSRTKINGNRILLSHEDWSAGLYHIFVEHENERATQSLFIY