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-PG^a; Lys12 3HB with 3-PG; Ser14 1HB with 4-PG; Lys26 4HB with 1-PG; Ser 21 2HB with 5-PG; 1HB with 6-OH^β; 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

aHB and PG represent hydrogen bond and phosphate group, respectively.
^βOH represents OH group in the inositol ring.