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-31dfe9ca56c9

Human gut 283 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.63561-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-63561-length-3719-cov-364.668863_4

Retrieval

E-value4.40e-10
Bitscore26.8
Identity to nearest0.296
Nearest characterisedEC:D7AYZ5

Structure

Methodesmfold
Mean pLDDT86.1
RMSD to IsPETase14.40 Å
Aligned fraction0.211

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

Active site

TriadS134/D182/H216
Ser–His3.17 Å
His–Asp3.0 Å
Cleft width15.75 Å
Cleft depth4.3 Å

Aromatic clamp: PHE143, PHE62, TRP105, TYR138, TYR79

Structure, superposed on IsPETase

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

Sequence

MKKQFLRFFCSILLLSAVSLTATAQHDFLRPVKDSIPGGYNFWVYTPTDYYYSLDNTPVIMFLHGASLCSKDMNRSRRYGPLDAIVRGRQIDALVIVPQNPGGAWNPDKLNAILEWTKHNYAMDSTRVYVLGMSLGGYGTLDFAAAYPEKIAAAMALCGGCSAKDKSGLGKLPLWIIHGTADRAVSVKQSKTVVEELQNSDNDHRLRYDWLQGASHGALARILYMRKTYDWLFSHSIADPGRPVRPDITIDNADLKKAYEDMKRGLPSPEIIYEESIKEGDEY