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-4e8cfc219d31

Human gut 357 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.62143-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-62143-length-2629-cov-1.636755_2

Retrieval

E-value2.20e-10
Bitscore27.8
Identity to nearest0.306
Nearest characterisedEC:A0A7C9NKH2

Structure

Methodesmfold
Mean pLDDT83.5
RMSD to IsPETase20.57 Å
Aligned fraction0.200

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

Active site

TriadS254/D304/H335
Ser–His2.91 Å
His–Asp3.24 Å
Cleft width19.6 Å
Cleft depth2.54 Å

Aromatic clamp: PHE261, PHE299, PHE336, TRP223, TYR175, TYR343, TYR43

Structure, superposed on IsPETase

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

Sequence

MKRKSLILTITCMAALLVVIISVVMVSKGMKQADSETQPATDYVEMHLEAESEDSGQVHETEPVPESDNAATQTESSSKPAESPSPTMPGTPTQKPGSEQEETPPVTPTEPVSTPKEQSTVLTVPTPEPTEPEPVPEEPTLPPISATMEKYTGQGLGYWLYTPENPSVNMPLIVYLHGGSGKGDDLDQLLEIDGLPKWLYDGSMGEPSAYILIPQLSSSQKGWSDAGSSVIALIDEIAADYEIDTNNISLTGHSMGGTGTFALAKAYPDTFARIAPCSGSIRITSDDLAAFQNMDVWAFVGSADTIVDPKSSIYFVDKLSQIGNAKLTQFEGATHFDVPALVYLNSEINIVNWLIGG