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Table 3 Docking parameters computed for 34357 with varying protonation States of His468 in GHSLG motif using DockThor

From: Structural insights into thraustochytrid-specific lipases using alphafold to identify the role of GXSXG motif

Protonation state of His468

Affinity (kcal/mol)

Total energy (kcal/mol)

HisE (Nε2 nitrogen, neutral)

-9.313

-20.192

HisD (Nδ1 nitrogen, neutral)

-8.282

-25.863

HisP (Nδ1 and Nε2, positive)

12.448

2888.786

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BMC Biotechnology

ISSN: 1472-6750

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