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-1023a852d7e7

Human gut 295 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.7718-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-7718-length-22345-cov-10.080115_22

Retrieval

E-value2.30e-12
Bitscore34.3
Identity to nearest0.406
Nearest characterisedEC:A0A239AX86

Structure

Methodesmfold
Mean pLDDT91.8
RMSD to IsPETase20.63 Å
Aligned fraction0.192

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

Active site

TriadS139/D187/H219
Ser–His2.9 Å
His–Asp3.11 Å
Cleft width17.49 Å
Cleft depth4.09 Å

Aromatic clamp: PHE136, TRP107, TRP146, TRP217, TYR227, TYR60

Structure, superposed on IsPETase

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

Sequence

MKKFFGLVLIAATVVAASVYVNAEGLNFEVCHGNYSGTDLPYRKAVCNSDGDGKFALVIYLHGGSSKGNDNAKQMDEKGIDSIANFIVRHHRKAVFVVPQCPADKSWGGQMLNVLKGLVDEQTQDSEMDRNRIYIFGGSMGGTGTWSMLSNYPGLFTAAMPVAGNPGQCIADNVAKTPVFTVMGTADRIMTMQTTADFIDKLNALGDETMFETEEGWSHEMTCIQSYTDRRIEWVMDHVKGADGVESIISDKTICRTDYYSLDGCRAERPVNGIFVVKRSFSDGSHDARLEYIKQ