Table 2 Molecular Docking scores and interactions between cholesterol and WT CYP27A1 and the mutants studied.

From: Molecular dynamics, docking and quantum calculations reveal conformational changes influenced by CYP271A amino acid mutations related to cerebrotendinous xanthomatosis

CYP27A1 model

Free energy of binding (Kcal/mol)

Hydrogen bond

Hydrophobic interactions

WT

−9.17

Y253, T255

D129, M130, F147, L257, L132, W260, Y261, I514, A335, V400, A335, T339, HEME

M1

−8.99

W133

F147, M247, Y253, S251, E331, M334, A335, T339, V400, I514, HEME

M2

−11.59

 

H136, W133, R137, F147, F279, E331, A335, V400, W275, M334, I514, V515, HEME

M3

−8.10

 

L386, K3387, L390, A482, E483, L484, E485, M486, Q487, L488

M4

−9.25

 

F248, Y253, D338, S341, N342,

R513, V515, V517, P518, D521, V522

M5

−9.67

S404

W133, F147, R513, Y253, A335, D338, T339, T402, N403, I514, HEME

M6

−9.19

T402

M130, F147, N342, V400, N403, S404, D338, T339, V399, I514, V515

M7

−10.14

T402

R127, W133, M247, F248, W275, M334, A335, D338, T339, V400, N403, S404, V515, HEME

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