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-c4d00c26823f

Human gut 221 aa · assembly ERZ652587_FASTA_predicted_cds · contig ERZ652587.3683-NODE-3683-length-2488-cov-5.32388_1

Retrieval

E-value2.90e-12
Bitscore33.9
Identity to nearest0.293
Nearest characterisedEC:A0A8J3U475

Structure

Methodesmfold
Mean pLDDT91.3
RMSD to IsPETase10.11 Å
Aligned fraction0.170

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

Active site

TriadS118/D166/H198
Ser–His3.02 Å
His–Asp3.06 Å
Cleft width21.09 Å
Cleft depth3.28 Å

Aromatic clamp: PHE161, PHE193, PHE205, PHE21, PHE76, TRP201, TRP67, TYR125, TYR66, TYR69

Structure, superposed on IsPETase

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

Sequence

ICACLVGSEMCIRDRYPIVLFLHGAGERGNDNEKQLTHGGQMFLNPVNQEKYPAFVLIPQCPTDGYWAYTERPKSFIPAEMPVGQEISPILQTLKQLLDSYLVMPEVDTQRVYIIGLSMGAMGTYDLVIRYPEIFAAAIPICGIVSPSRLSAAKDVKFRIFHGDADDVVPVKGSREAYKALKAAGADVEYIEFPGCNHGSWNPAFNYPGFMDWLFKQKKKR