LCC PETase (4EB0)

Allosteric Pathway Analysis — OHM + RINpy + DMS

Allosteric Pathways
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Key Mutations (Magenta Spheres)

A207E — Path 1

DMS fitness+1.83
ACI percentile98.4%

Sits directly ON the catalytic relay. Glu side chain electrostatically tunes the catalytic acid Asp210. Highest allosteric signal among all beneficial mutations.

F243I — Path 2 (ICCG)

DMS fitness−0.13 (single)
In ICCG comboworks via epistasis

Negative as a single but validated in the ICCG multi-mutant. Proves allosteric compensation — the pathway mechanism rescues local fitness cost.

Q217P — Path 3

DMS fitness+1.60
Zoneallosteric handle

The ONLY position that is both allosteric handle AND DMS-beneficial. Pro rigidifies the loop, locking signal into a favorable conformation. 5/5 cross-tool consensus.

Catalytic Triad
Ser165Nucleophile
Asp210Acid
His242Base
Design Principle

Mutations on different paths have orthogonal allosteric effects → low antagonistic epistasis risk.

Top candidate: Q217P + W104L + A207E + R286P + N140D

Catalytic Triad (Ser165 · Asp210 · His242)
Top-ranked mutation sites from composite scoring
(multi-tool consensus, see report for details)
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