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-377715c04715

Human gut 259 aa · assembly ERZ24772302_FASTA_predicted_cds · contig ERZ24772302.3066-NODE-3066-length-16831-cov-21.768538_1

Retrieval

E-value1.60e-13
Bitscore38.1
Identity to nearest0.296
Nearest characterisedEC:A0A7Y9GI10

Structure

Methodesmfold
Mean pLDDT93.3
RMSD to IsPETase13.60 Å
Aligned fraction0.208

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

Active site

TriadS157/D205/H237
Ser–His2.98 Å
His–Asp3.1 Å
Cleft width21.14 Å
Cleft depth3.52 Å

Aromatic clamp: PHE115, PHE164, PHE232, PHE244, PHE60, TRP106, TRP240, TYR105, TYR108, TYR200

Structure, superposed on IsPETase

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

Sequence

MKNIVCTALMLLMSVCMYAQELYGEYEKKVYVSSQGDSLKYRLLRPEAEKAGKKYPLVLFLHGAGERGDDNQKQLVHGGQMWLNPVNREEYPAFVLAPQCPKEDYWAYVGRPKSFVPGEMPEVQEPTRIFRTLKELLDTYLAMPQVDKDRIYVMGLSMGGMGTFDLAIRYPEVFAAAVPICGIVNPARLSAAKDVKFRIYHGDADNIVPVEGSRQAYKALKAAGADVEYIEFPGVNHGSWTPAFNDSEFMEWLFNQKKK