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-caf723f779ae

Human gut 336 aa · assembly ERZ4239668_FASTA_predicted_cds · contig ERZ4239668.1482-NODE-1482-length-3368-cov-2.985813_1

Retrieval

E-value3.40e-15
Bitscore43.6
Identity to nearest0.991
Nearest characterisedPLC:A0A0H2ZDU5

Structure

Methodesmfold
Mean pLDDT75.8
RMSD to IsPETase14.08 Å
Aligned fraction0.257

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

Active site

TriadS184/D217/H271
Ser–His3.2 Å
His–Asp3.11 Å
Cleft width22.69 Å
Cleft depth3.12 Å

Aromatic clamp: PHE112, PHE14, PHE143, PHE147, PHE272, PHE283, TRP11, TRP247, TYR123

Structure, superposed on IsPETase

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

Sequence

MTAFASPRGAWRAFILALAFAAGTAQGSLLFGAVGLANDQYARTVADTEIASTAVLADCRGFVGTIARIVLLDGSIRCNEAFPYGFASPISTSVYYPADIAASDAKLPVITFVGGILSNAGNYHELMKLWASHGFIVVISSDFINSFPLMHALGILEVAKLDRDPASALHGRADFSRTLVAGHSAGGQATLQSASLSAQALQLIEPRLKLVGALPIEPGPLAIGSTVKTPTLLLTGLADAVVPPLSWPILWQGPLIRNVPAWGATATTATHFSPLRQIEYNEFAGISVAWALYQGKNDAQARDYFVGRYYKLASDIQFNDPLRLLRPSRNKLAAAL