Table 1. Amino acids defining each pocket and peptide sequence considered in the electrostatic analysis.
Pocket 1 | α-Chain | I7 F24 D25 F26 F32 H33 W43 A52 S53 F54 E55 |
β−Chain | H81 Y83 G84 V85 V86 F89 T90 V91 | |
Peptide | E85 N86 P87 V88 X89 H90 | |
Pocket 4 | α-Chain | Q9 A10 E11 F24 D25 D27 N62 |
β−Chain | R13 E14 C15 R25 F26 L27 D28 F40 Q70 A71 R72 A73 A74 Y78 C79 | |
Peptide | F91 X92 K93 | |
Pocket 7 | α-Chain | V65 D66 K67 N69 |
β−Chain | P11 R13 Y30 D28 V38 F47 W61 Q64 I67 A71 | |
Peptide | N94 X95 V96 | |
Pocket 9 | α-Chain | D66 A68 N69 L70 E71 I72 M73 R76 |
β−Chain | W9 R29 Y30 S37 V38 D57 E59 Y60 W61 | |
Peptide | V96 X97 P98 R99 |
The amino acids in the α and β chains are shown for each pocket. The underlined amino acid corresponds to the occupying amino acid while bold-type amino acids were added to the system whenever necessary for assuring the neutral charge of the system for computational reasons.