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-604ea65178a1

Human gut 256 aa · assembly ERZ652587_FASTA_predicted_cds · contig ERZ652587.114-NODE-114-length-42202-cov-39.015_15

Retrieval

E-value2.70e-12
Bitscore34.0
Identity to nearest0.329
Nearest characterisedEC:A0ABT4UC71

Structure

Methodesmfold
Mean pLDDT92.0
RMSD to IsPETase12.06 Å
Aligned fraction0.185

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

Active site

TriadS154/D202/H234
Ser–His2.95 Å
His–Asp3.15 Å
Cleft width21.05 Å
Cleft depth3.6 Å

Aromatic clamp: PHE112, PHE161, PHE197, PHE229, PHE241, PHE57, TRP103, TRP237, TYR102, TYR105

Structure, superposed on IsPETase

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

Sequence

MKRIIGILCGLFFFLFSFAQETFQKETYISSRGDTLLYRLLRPEVMKPDEKYPLVLFLHGAGERGNDNEKQLVHGGQMWLNPVNREKYPAFILAPQCPETGYWAYTERPSSFAPADMPLEVPVSPIFRTLKELLDFYLAMPQIDKDRIYVMGLSMGGMGTFDMAVRYPEIFAAAIPICGTVNPARLKAGKSVKFRIFHGDADNVVTPEGSRAAYRALKAIGADVEYIEFPGCNHGSWNPAFNYPGFMEWLFNQKKK