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-a0087546ef4d

Human gut 315 aa · assembly ERZ4561292_FASTA_predicted_cds · contig ERZ4561292.190856-Hadza-MoBio-hadza-A-D-D-16-1621--NODE-190856-length-1301-cov-7.773693_2

Retrieval

E-value1.10e-23
Bitscore71.5
Identity to nearest0.334
Nearest characterisedEC:A0ABW1D4K0

Structure

Methodesmfold
Mean pLDDT91.7
RMSD to IsPETase7.66 Å
Aligned fraction0.223

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

Active site

TriadS174/D232/H264
Ser–His3.15 Å
His–Asp2.48 Å
Cleft width22.39 Å
Cleft depth2.78 Å

Aromatic clamp: PHE178, PHE96, TRP130, TRP211, TYR107, TYR128, TYR269

Structure, superposed on IsPETase

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

Sequence

MRKMILRFLKIILIVAVILVITISILLMLLSAQPAVPTNYTQTVKTGGVLEAKYLAMGEYDVNSFETPAMMSFGKYEIYYPANIGEMGEPLPAVVFVNGTGVKGTKYPALQKHLASWGFITIATEEEYAWNGFSAEMSVRYLEMLNSYQGEVNGQPNPFYGKIDVNNIGVTGHSQGGFGVVNAITTQRHSGNYKAAVILSSNAQTNEALQWEADATQIQAPTLIVGSTGSTDAMLASPESLRTLYNQIPESTKKVLAIRNDADHGQMLYSADGYVTAWFMWYLKGDTEAAKVFTGDAPELLSNQLYQEQQIDMDA