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-fafcc253b6ae

Human gut 290 aa · assembly ERZ4560750_FASTA_predicted_cds · contig ERZ4560750.24649-Hadza-MoBio-hadza-E-H-E-23-1730--NODE-24649-length-4900-cov-45.142235_2

Retrieval

E-value1.60e-09
Bitscore24.9
Identity to nearest0.285
Nearest characterisedEC:A0A3D9SRX0

Structure

Methodesmfold
Mean pLDDT90.6
RMSD to IsPETase17.16 Å
Aligned fraction0.177

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

Active site

TriadS137/D185/H220
Ser–His3.0 Å
His–Asp3.04 Å
Cleft width16.97 Å
Cleft depth3.93 Å

Aromatic clamp: PHE134, TRP106, TRP144, TRP218, TYR228, TYR58

Structure, superposed on IsPETase

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

Sequence

MKHLLFFLFLFCSSFAASQTVPVSDFAAFERDFGGRTICYRKAQIAPVDGEMKALVIYLHGGSSCGTDNVAQMNEPGIEAIASYLQTRAITSVMLVPQCPERNLGWGGLARNVKEMIDFIVRTEGIDPDRIYLFGGSMGGTGTWKMLSSYPSFFAAAMPCAANPSGMDAEKVSTTPVYNVMGLADRIMAGDVRATAEAFVAQLKNLGDDVVYETVEGWSHEMTCTQSYTPQRLDWVFAHQRNGATGIAPVLSPSDSSGATGWYTLQGQLLEHYPMVKGIYIHQGRKVLIK