Marc C. Deller, D.Phil.
marcdeller.com eloratherapeutics.com marc@marcdeller.com GitHub DOI 10.5281/zenodo.21807353 
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PETase ANnotation and Triage System

Nature's solution to a human-made problem, and structural learnings from Nature

PANTS-f1d49354fc7e

Human gut 289 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.401-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-401-length-137542-cov-26.578729_16

Retrieval

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

Structure

Methodesmfold
Mean pLDDT92.3
RMSD to IsPETase19.30 Å
Aligned fraction0.208

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

Active site

TriadS139/D187/H222
Ser–His3.01 Å
His–Asp3.08 Å
Cleft width16.98 Å
Cleft depth4.02 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

MRKSVLFSVLLLVPSLFAQNANNDGLTFASLQHEFAGTTLNYRQAVVEGKSDEGKALVIYLHGGSSCGTDNITQMQEPGIDSIGHYLVDHQQSAVFLVPQCPDRNRGWGGMAKDIKALLDFAAHSEGVDPDRIYIFGGSMGGTGTWKMLSSYPNYFAAGMPCAANPKGMNAENVATTPVYNVMGGADKIMDGEVRAIAEDFINQLNALGDETKYEVVAGWSHETTCIQSYTTPRLDWVFAHARQTTDFVSSVTTQSSSTDRWYSLQGIEVLSPKQPGIYVHNGRKVVVR