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Table 1 Molecular docking based energetic profile evaluation through HADDOCK

From: Evolutionary relevance of single nucleotide variants within the forebrain exclusive human accelerated enhancer regions

Docked complex

HADDOCK score

Z-score

Van der Waals energy

Electrostatic energy

Desolvation energy

Restraints violation energy

Buried surface area in Å2

Derived A-allele

DNA-SOX2

-281.6 ± 4.2

0

-97.7 ± 2.5

-1061.0 ± 36.3

28.0 ± 3.2

2.3 ± 0.23

2622.1 ± 39.6

Ancestral T-allele

DNA -SOX2

-270.3 ± 4.2

0

-110.6 ± 2.7

-892.6 ± 21.5

18.7 ± 3.7

1.7 ± 0.31

2868.9 ± 27.4

  1. All the energies are calculated as kcal/mol. The Haddock score is lower for derivedA−allele DNA- SOX2complex (-281.6 ± 4.2 kcal/mol) as compared to ancestral T−allele DNA-SOX2 complex (-270.3 ± 4.0 kcal/mol)
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BMC Molecular and Cell Biology

ISSN: 2661-8850

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