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-2e83b07b2cab

Human gut 255 aa · assembly ERZ24772238_FASTA_predicted_cds · contig ERZ24772238.17511-NODE-17513-length-2342-cov-8.279843_2

Retrieval

E-value1.70e-10
Bitscore28.1
Identity to nearest0.310
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT90.8
RMSD to IsPETase10.98 Å
Aligned fraction0.181

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

Active site

TriadS154/D202/H234
Ser–His2.94 Å
His–Asp2.97 Å
Cleft width22.26 Å
Cleft depth3.36 Å

Aromatic clamp: PHE113, PHE197, PHE229, PHE241, PHE57, TRP103, TRP237, TYR102, TYR105, TYR161

Structure, superposed on IsPETase

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

Sequence

MKQWSILLVFLSLSLSLSAQQGYEKDVFVSSTGDSLPYRMIRPESMKAGKKYPLVLFLHGAGERGNDNERQLTHGGQMFLNPVNREKYPAFVLVPQCPAGSYWAYTERPKSLFPADMPAGQEMSSLTRTLKQLLDTYLAMPEVDKKRIYIVGLSMGAMGTYDLVVRYPEIFAAAVPICGSVNPDRLPVAKEVKFRIFHGDADDVVTVEGSREAYKVLKAAGAKVEYIEFPGCNHGSWNPAFNYPGFMEWLFKQKK