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-a25095d9671b

Human gut 289 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.820-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-820-length-47832-cov-7.819705_5

Retrieval

E-value1.00e-09
Bitscore25.6
Identity to nearest0.299
Nearest characterisedEC:A0A3D9SPQ3

Structure

Methodesmfold
Mean pLDDT91.4
RMSD to IsPETase17.99 Å
Aligned fraction0.200

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

Active site

TriadS139/D187/H222
Ser–His3.01 Å
His–Asp3.09 Å
Cleft width17.0 Å
Cleft depth3.99 Å

Aromatic clamp: PHE136, TRP108, TRP146, TRP220, TYR230, TYR60

Structure, superposed on IsPETase

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

Sequence

MRKSVLFSVLLLAPSLFAQNANNDGLTFASLQHEFAGTTLNYRQAVVEGKSDEGKALVIYLHGGSSCGTDNITQMQEPGIDSIGHYLVDHQQSAIFLVPQCPDRNRGWGGMAKDIKALLDFAAHSEGVDPDRIYIFGGSMGGTGTWKMLSSYPNYFAAGMPCAANPKGMNAENVATTPVYNVMGGADKIMDGEVRAIAEDFINQLNALGDETKYEVVAGWSHETTCIQSYTTPRLDWVFAHTRQTTDFVNSITTQSSFTDRWYSLQGIEVLSPKQPGIYVHNGRKVVVR