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-a3c5b86ef330

Human gut 281 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.4668-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-4668-length-21432-cov-22.608382_8

Retrieval

E-value5.10e-09
Bitscore23.3
Identity to nearest0.226
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT88.4
RMSD to IsPETase13.24 Å
Aligned fraction0.211

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

Active site

TriadS168/D225/H258
Ser–His3.09 Å
His–Asp2.95 Å
Cleft width19.64 Å
Cleft depth3.71 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE260, TRP109, TYR133, TYR192, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWMKAVLMGVGVFAVVAGIAAIICIAHYVGFPEPAGEEKNGYRTEKLCVEYDGISLYGKALIPDGNGPFPTVIYAHGAESDYKADMTTLKSLAMSGVACYTFDFYGWTDRSTGPQGARWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKNWDFVDTNRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEISQNLTAHYNTLRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEETTS