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-91949094d000

Human gut 281 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.145293-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-145293-length-1351-cov-13.707221_1

Retrieval

E-value1.00e-08
Bitscore22.3
Identity to nearest0.228
Nearest characterisedHGMP04

Structure

Methodesmfold
Mean pLDDT87.9
RMSD to IsPETase15.27 Å
Aligned fraction0.215

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

Active site

TriadS168/D225/H258
Ser–His3.07 Å
His–Asp2.98 Å
Cleft width19.7 Å
Cleft depth2.33 Å

Aromatic clamp: PHE104, PHE106, PHE122, PHE260, TRP109, TYR133, TYR192, TYR30, TYR76, TYR84

Structure, superposed on IsPETase

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

Sequence

MKKWMKAVLIGAGVFAVAAGIAAIVCVGHYVGFPEPAGEEKTGYRTETLWVEHDGISLYGKALIPDGDGPFPTVLYAHGAESDYKADMTTLKGLAMSGVACYAFDFYGWTDRSTGPQGVHWFHDVPRGVDDSYEKKVLQQVEDLNAVIEAAKGWDFVDTSRLYLVGSSMGGATVATAAVTHSDDIRGIVLEYPAINLNPDAMVSGAPLDVNGYTGPVLILQGTKDVIVPMEMSQNLATHYNALRDDHAELIIYEGQPHVFTGKYKVLAAKEIYRFLEETAS