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-801c81062ac1

Human gut 221 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.93122-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-93122-length-2044-cov-2.336045_2

Retrieval

E-value2.80e-09
Bitscore24.2
Identity to nearest0.280
Nearest characterisedEC:A0ABP6QLT6

Structure

Methodesmfold
Mean pLDDT90.7
RMSD to IsPETase16.49 Å
Aligned fraction0.166

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

Active site

TriadS119/D166/H198
Ser–His2.94 Å
His–Asp3.12 Å
Cleft width22.06 Å
Cleft depth4.55 Å

Aromatic clamp: PHE123, PHE126, PHE161, PHE173, PHE193, PHE40, PHE85, TRP201, TRP87, TYR205

Structure, superposed on IsPETase

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

Sequence

MNERIITESLEFVFKLRLNAILTTPTDFSPERESLPLIVFLHGADESGDDLELVKRHGIPKLFTADPDCDRTRVITLSPQCPKGFGWRELILDRVFDMINDVARKYNADPDRISLTGVSMGGFGTFQLACKHPDFFSCIAPVCGGGDPKQAGVLKMPVWAFHGDNDNIVPQKFSKEMVDAINAAGGDAKLTVFENCGHASWVPAYEGSDALIRFLADTKRA