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-d30ad2f5be5a

Human gut 258 aa · assembly ERZ4239628_FASTA_predicted_cds · contig ERZ4239628.1918-NODE-1918-length-4521-cov-4.153157_3

Retrieval

E-value4.20e-12
Bitscore33.4
Identity to nearest0.293
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT90.7
RMSD to IsPETase9.94 Å
Aligned fraction0.192

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

Active site

TriadS155/D203/H235
Ser–His2.99 Å
His–Asp3.07 Å
Cleft width21.08 Å
Cleft depth3.3 Å

Aromatic clamp: PHE113, PHE198, PHE230, PHE242, PHE58, TRP104, TRP238, TYR103, TYR106, TYR162

Structure, superposed on IsPETase

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

Sequence

MMKQWTTLFVFLFLSLSLSAQQGYGRDIFVSSKGDSLPYRMIHPESVKPGEKYPIVLFLHGAGERGNDNEKQLTHGGQMFLNPVNQEKYPAFVLIPQCPTDGYWAYTERPKSFIPAEMPVGQEISPILQTLKQLLDSYLVMPEVDTQRVYIIGLSMGAMGTYDLVIRYPEIFAAAIPICGIVSPSRLSAAKDVKFRIFHGDADDVVPVKGSREAYKALKAAGADVEYIEFPGCNHGSWNPAFNYPGFMDWLFKQKKKR