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-13530f7d85a7

Compost 164 aa · assembly ERZ10545954_FASTA_predicted_cds · contig ERZ10545954.88111-NODE-88113-length-813-cov-1.829815_1

Retrieval

E-value2.50e-76
Bitscore244.3
Identity to nearest0.678
Nearest characterisedEC:A0A931GV53

Structure

Methodesmfold
Mean pLDDT86.6
RMSD to IsPETase2.44 Å
Aligned fraction0.249

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

Active site

TriadS40/D86/H117
Ser–His3.18 Å
His–Asp2.93 Å
Cleft width21.43 Å
Cleft depth5.54 Å

Aromatic clamp: PHE118, PHE119, PHE4, PHE98, TRP65

Structure, superposed on IsPETase

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

Sequence

RLDFPSSRGDQLRAALRYLTNSSSVRSRVDASRLAVAGHSMGGGGALEAAKDQPTLKAAIPLAPWNTDKTWGDVRVPTLIISGQLDLVAPVATHALPFYTSLGSSEKANVELLGASHFFPQVSDSTVSRFMVSWLKRFVDGDTRYTQFLCQGTVTGIYRNTCPM