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-daa02a7afb86

Human gut 432 aa · assembly ERZ4561272_FASTA_predicted_cds · contig ERZ4561272.10611-Hadza-MoBio-hadza-A-D-F-2-1628--NODE-10611-length-13318-cov-18.854769_4

Retrieval

E-value1.50e-08
Bitscore21.8
Identity to nearest0.283
Nearest characterisedEC:A0ABU2KYZ7

Structure

Methodesmfold
Mean pLDDT90.3
RMSD to IsPETase23.41 Å
Aligned fraction0.234

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

Active site

TriadS328/D378/H410
Ser–His2.92 Å
His–Asp3.23 Å
Cleft width24.3 Å
Cleft depth1.75 Å

Aromatic clamp: PHE269, PHE350, PHE373, PHE39, TRP297, TYR250, TYR294, TYR327

Structure, superposed on IsPETase

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

Sequence

MRKIICLALSVVILSAAIKSVSSFADAANDAWYKTAVDFVSENGIMPGYDSSFNPTEPITRAEYVDALYKASKEISSGFTVGFTDVSSESTFYNAIGWAEKNNITSGIGNNLFAPEDYLTREMSMTFLYRALKHLDIAPQNTSEDLLSKFTDKNDVSDWAAESMNTLVNMKIVNGTDENKIEPQRVLNNAEAATVIYNVFSLKAPASAEQEISSESNFESKVFLFGDNKKIGYWLFTPKNATEQMPLIIYLHGSHGQGDDLNIVLQEVFAKMLSGGEFDNTSAYIAIPQLPSEYKSWRNIHTELIGLIDDIVNVYSINKDNISLMGYSMGGTGTVNLAAAYPGYFSKIAFLSGSAINIENTANSLSGTPVWAFVGSEDVIVKPETAIQLVETLKQNGGNAQITVFDGADHIAVPELVFSEYKNSLINWLVGQ