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-e8462e13c76a

Human gut 194 aa · assembly ERZ4239668_FASTA_predicted_cds · contig ERZ4239668.5421-NODE-5421-length-1345-cov-2.824031_1

Retrieval

E-value4.20e-11
Bitscore30.1
Identity to nearest0.310
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT90.0
RMSD to IsPETase9.98 Å
Aligned fraction0.166

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

Active site

TriadS93/D141/H173
Ser–His2.97 Å
His–Asp2.94 Å
Cleft width22.74 Å
Cleft depth3.47 Å

Aromatic clamp: PHE136, PHE168, PHE180, PHE52, TRP176, TRP42, TYR100, TYR41, TYR44

Structure, superposed on IsPETase

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

Sequence

GERGNDNERQLTHGGQMFLNPVNREKYPAFVLVPQCPAGSYWAYTERPKSLFPADMPAGQEMSSLTRTLKQLLDTYLAMPEVDKKRIYIVGLSMGAMGTYDLVVRYPEIFAAAVPICGSVNPDRLPVAKEVKFRIFHGDADDVVTVEGSREAYKALKAAGAKVEYIEFPGCNHGSWNPAFNYPGFMEWLFKQKK