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-a61efa3f7d0d

Compost 332 aa · assembly ERZ10545954_FASTA_predicted_cds · contig ERZ10545954.8110-NODE-8111-length-2523-cov-2.092382_3

Retrieval

E-value1.90e-10
Bitscore28.0
Identity to nearest0.270
Nearest characterisedEC:A0A7K0BNG8

Structure

Methodesmfold
Mean pLDDT92.3
RMSD to IsPETase16.95 Å
Aligned fraction0.223

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

Active site

TriadS149/D200/H232
Ser–His2.87 Å
His–Asp3.06 Å
Cleft width24.54 Å
Cleft depth4.64 Å

Aromatic clamp: PHE110, PHE194, TRP157, TRP211, TRP235, TYR117, TYR227, TYR239

Structure, superposed on IsPETase

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

Sequence

MKYAVYLLLLLSLGLPSQSFSQTLKPGPQVLTFFSSVDDTEQPYGLYIPKNYDANKKYPLVIMLHGAGSNHRLALRRVFGKSNNQDETDVEASRYFPAWKDVDFIVASPFARGTMGYQGVAEKDVYDVLADVKSRFHIDEDRTYLTGLSMGGGGTVWLGLTRPDIWAALVPVCPAPPRGTDAYLPNSLNIPMYFHHGDADQAVPVNVSRDWVKRLKENGTQVEYTEYPGVQHNSWENAYADGSVFQWLEKHTRNRFPERVKFGTQRYEYNKAYWVKIDKMTPGTTASIDARFAGKNKLEVNASHTEAFTLTVADHPEYQAASPIDITINGKK