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-3af086a668f7

Human gut 254 aa · assembly ERZ24772302_FASTA_predicted_cds · contig ERZ24772302.38536-NODE-38536-length-1706-cov-14.591763_2

Retrieval

E-value6.00e-12
Bitscore32.9
Identity to nearest0.284
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT89.8
RMSD to IsPETase9.07 Å
Aligned fraction0.189

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

Active site

TriadS155/D203/H235
Ser–His2.91 Å
His–Asp3.07 Å
Cleft width21.56 Å
Cleft depth3.24 Å

Aromatic clamp: 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

MMKQWTTLLVFLFLSLSLSAQQEYGRDIFVSSKGDSLPYRMIHPESVKPGEKYPLVLFLHGAGERGNDNEKQLTHGGQMFLNPVNQEKYPAFVLIPQCPTDGYWAYTGRPKSLIPTEMPVGQEISPILQTLKQLLDSYLVMPEVDTQRVYIIGLSMGAMGTYDLVVRYPEIFAAAVPICGTVNPSRLSVAKDVKFRIFHGDADDVVPVKGSREAYKALKAAGADVEYIEFPGCNHGSWNPAFNYPGFMDWLFKQ