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-88a39bd6c239

Human gut 269 aa · assembly ERZ4560700_FASTA_predicted_cds · contig ERZ4560700.6-Hadza-MoBio-hadza-E-H-E-1-1719--NODE-6-length-494360-cov-16.041001_300

Retrieval

E-value2.10e-09
Bitscore24.5
Identity to nearest0.305
Nearest characterisedEC:A0ABW3EQF3

Structure

Methodesmfold
Mean pLDDT89.6
RMSD to IsPETase9.78 Å
Aligned fraction0.189

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

Active site

TriadS165/D215/H247
Ser–His2.87 Å
His–Asp3.14 Å
Cleft width22.85 Å
Cleft depth4.54 Å

Aromatic clamp: PHE106, PHE210, PHE248, TRP134, TYR131, TYR172, TYR255, TYR86

Structure, superposed on IsPETase

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

Sequence

MTIEETTKNKNTTITNNKNTDTKKDNNSNTPNKENNISTADNYISSSAENNNKNVSSEFKLYTLGNLQYYLYTPSNPQPNMPLIMYLHGGTNKKASVEALLTTDGFPKYLYDGYYGDIRTYVVIPKLSNNYTGWSDITIDLRNLIKNINQMYGIDMNKVSLTGHSMGGTGTYQVQIKLPNTFACIAPMSGSVKNTEENINALSKTKIWAFVGMDDTIVNPEITQTIIKFLKEKGANASLTEIAGATHFDVAAAGYKNSGVVSWLVNCSK