Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4
Table 2
Comparison of hydrogen bond interactions of five “functional mutations” and wild-type (WT) structures. Only hydrogen bonds with occupation ratio of the trajectory greater than 30%, atomic distance of two heavy atoms smaller than 3 Å, and atomic angle smaller than 60° are presented. The rank of amino acid according to its occupation ratio of the trajectory is from large to small.
WT
E41k
K19E
K12R
K12R-R28H
K12R-R28C
Arg28 3HB with 3-PGa Lys12 3HB with 3-PG Ser14 1HB with 4-PG Lys26 4HB with 1-PG Ser 21 2HB with 5-PG 1HB with 6-OHβ Gln15 1HB with 4-PG Lys17 2HB with 4-PG Lys53 2HB with 3-GP
Arg28 3HB with 3-PG Lys12 3HB with 3-PG Ser 14 2HB with 4-PG Ser 21 2HB with 5-PG Gln15 1HB with 4-PG Lys26 2HB with 1-PG Lys53 2HB with 3-GP
Arg28 3HB with 3-PG Lys12 3HB with 3-PG Ser 14 1HB with 4-PG Thr 20 1HB with 5-PG Lys17 2HB with 4-PG Gln15 1HB with 4-PG Ser 21 2HB with 5-PG 1HB with 6-OH Lys26 2HB with 1-PG Lys53 2HB with 3-PG
Arg12 2HB with 4-PG Ser 21 1HB with 5-PG Lys17 2HB with 5-PG Ser 14 1HB with 4-PG Gln15 1HB with 4-PG Lys26 1HB with 1-PG
Arg12 3HB with 3-PG Ser 14 1HB with 4-PG Lys53 2HB with 3-PG Gln15 3HB with 4-PG Lys17 2HB with 4-PG Ser 21 1HB with 5-PG 1HB with 6-OH Lys26 1HB with 1-PG
Arg12 3HB with 3-PG Lys53 2HB with 3-GP Ser 14 1HB with 4-PG Gln15 3HB with 4-GP Lys17 2HB with 4-PG Ser 21 2HB with 5-PG 1HB with 6-OH Lys26 1HB with 1-PG
HB and PG represent hydrogen bond and phosphate group, respectively. βOH represents OH group in the inositol ring.