Supplementary Table 1A – Individual contributions to pKa values for all titratable amino acid side chains of BLG isoform A at pH 5 in its folded and unfolded conformation
Unfolded BLG pH = 5 / Native BLG pH = 5Residue / pKModel / GDes / NGlob / LDes / NLoc / HB / Chg / pKaunfolded / Residue / pKModel / GDes / NGlob / LDes / NLoc / HB / Chg / pKanative / ΔpKa
Leu1 / 8 / 0 / 72 / -0.07 / 1 / 0 / 0 / 7.93 / Leu1 / 8 / 0 / 329 / -0.35 / 5 / 0 / 0 / 7.65 / 0.28
Lys8 / 10.5 / 0 / 127 / 0 / 0 / 0 / 0 / 10.50 / Lys8 / 10.5 / 0 / 104 / 0 / 0 / 0 / 0 / 10.50 / 0
Asp11 / 3.8 / 0 / 104 / 0.14 / 2 / -0.12 / 0 / 3.82 / Asp11 / 3.8 / 0 / 255 / 0.42 / 6 / -0.57 / 0 / 3.65 / 0.17
Lys14 / 10.5 / 0 / 103 / 0 / 0 / 0 / 0 / 10.50 / Lys14 / 10.5 / 0 / 199 / -0.07 / 1 / 0 / 0 / 10.43 / 0.07
Tyr20 / 10 / 0 / 110 / 0 / 0 / 0 / 0 / 10.00 / Tyr20 / 10 / 0 / 340 / 0.07 / 1 / 0.45 / 2.4 / 12.92 / -2.92
Asp28 / 3.8 / 0 / 70 / 0 / 0 / -0.71 / 0 / 3.09 / Asp28 / 3.8 / 0 / 283 / 0.28 / 4 / -1.62 / 0 / 2.46 / 0.63
Asp33 / 3.8 / 0 / 99 / 0 / 0 / -0.66 / 0 / 3.14 / Asp33 / 3.8 / 0 / 228 / 0.42 / 6 / 0 / 0 / 4.22 / -1.08
Arg40 / 12.5 / 0 / 131 / 0 / 0 / 0 / 0 / 12.50 / Arg40 / 12.5 / -0.27 / 427 / -1.12 / 16 / 0 / 2.4 / 13.51 / -1.01
Tyr42 / 10 / 0 / 66 / 0 / 0 / 0 / 0 / 10.00 / Tyr42 / 10 / 0.74 / 474 / 0.14 / 2 / -0.69 / -2.4 / 7.79 / 2.21
Glu44 / 4.5 / 0 / 76 / 0 / 0 / 0 / 0 / 4.50 / Glu 44 / 4.5 / 0.58 / 458 / 0.42 / 6 / 0 / 0 / 5.50 / -1
Glu45 / 4.5 / 0 / 97 / 0 / 0 / 0 / 0 / 4.50 / Glu45 / 4.5 / 0 / 300 / 0.21 / 3 / 0 / 0 / 4.71 / -0.21
Lys47 / 10.5 / 0 / 63 / 0 / 0 / 0 / 0 / 10.50 / Lys47 / 10.5 / 0 / 243 / -0.28 / 4 / 0 / 0 / 10.22 / 0.28
Glu51 / 4.5 / 0 / 116 / 0.07 / 1 / -0.44 / 0 / 4.13 / Glu51 / 4.5 / 0 / 167 / 0.07 / 1 / -0.60 / 0 / 3.97 / 0.16
Asp53 / 3.8 / 0 / 92 / 0.21 / 3 / -1.21 / 0 / 2.80 / Asp53 / 3.8 / 0 / 277 / 0.35 / 5 / -0.72 / 0 / 3.43 / -0.63
Glu 55 / 4.5 / 0 / 83 / 0 / 0 / -0.45 / 0 / 4.05 / Glu55 / 4.5 / 0 / 263 / 0.21 / 3 / -0.70 / 0 / 4.01 / 0.04
Lys60 / 10.5 / 0 / 88 / -0.14 / 2 / 0 / 0 / 10.36 / Lys60 / 10.5 / 0 / 390 / -0.91 / 13 / 0 / 0 / 9.59 / 0.77
Glu62 / 4.5 / 0 / 122 / 0.21 / 3 / -0.58 / 0 / 4.13 / Glu62 / 4.5 / 0 / 261 / 0.28 / 4 / -0.64 / 0 / 4.14 / -0.01
Asp64 / 3.8 / 0 / 148 / 0.07 / 1 / 0 / 0 / 3.87 / Asp64 / 3.8 / 0 / 147 / 0.21 / 3 / 0 / 0 / 4.01 / -0.14
Glu65 / 4.5 / 0 / 159 / 0.21 / 3 / -0.59 / 0 / 4.12 / Glu65 / 4.5 / 0 / 135 / 0 / 0 / 0 / 0 / 4.50 / -0.38
Lys69 / 10.5 / 0 / 128 / 0 / 0 / 0 / 0 / 10.50 / Lys69 / 10.5 / 0 / 317 / -0.14 / 2 / 0 / 0 / 10.36 / 0.14
Lys70 / 10.5 / 0 / 104 / -0.28 / 4 / 0 / 0 / 10.22 / Lys70 / 10.5 / 0 / 227 / -0.42 / 6 / 0 / 0 / 10.08 / 0.14
Glu74 / 4.5 / 0 / 205 / 0.14 / 2 / -0.22 / 0 / 4.42 / Glu74 / 4.5 / 0 / 289 / 0.07 / 1 / -0.23 / 0 / 4.34 / 0.08
Lys75 / 10.5 / 0 / 138 / -0.07 / 1 / 0 / 0 / 10.43 / Lys75 / 10.5 / 0 / 198 / 0 / 0 / 0 / 0 / 10.50 / -0.07
Lys77 / 10.5 / 0 / 133 / -0.07 / 1 / 0 / 0 / 10.43 / Lys77 / 10.5 / 0 / 98 / 0 / 0 / 0 / 0 / 10.50 / -0.07
Lys 83 / 10.5 / 0 / 191 / -0.49 / 7 / 0 / 0 / 10.01 / Lys83 / 10.5 / 0 / 234 / 0 / 0 / 0 / 0 / 10.50 / -0.49
Asp85 / 3.8 / 0 / 249 / 0.21 / 3 / -0.80 / 0 / 3.21 / Asp85 / 3.8 / 0 / 191 / 0 / 0 / 0 / 0 / 3.80 / -0.59
Glu 89 / 4.5 / 0 / 73 / 0 / 0 / 0 / 0 / 4.50 / Glu89 / 4.5 / 1.24 / 524 / 0.84 / 12 / -0.32 / 0 / 6.26 / -1.76
Lys91 / 10.5 / 0 / 71 / 0 / 0 / 0 / 0 / 10.50 / Lys91 / 10.5 / 0 / 311 / 0 / 0 / 0 / 0 / 10.50 / 0
Asp96 / 3.8 / 0 / 189 / 0 / 0 / 0 / 0 / 3.80 / Asp96 / 3.8 / 0 / 399 / 0.35 / 5 / -1.46 / 0 / 2.69 / 1.11
Asp98 / 3.8 / 0 / 108 / 0.21 / 3 / 0 / 0 / 4.01 / Asp98 / 3.8 / 0 / 364 / 1.12 / 16 / -3.25 / 0 / 1.67 / 2.34
Tyr 99 / 10 / 0 / 221 / 0.07 / 1 / -0.01 / 0 / 10.06 / Tyr99 / 10 / 0 / 330 / 0.14 / 2 / -1.03 / 0.95 / 10.07 / -0.01
Lys100 / 10.5 / 0 / 86 / -0.07 / 1 / 0 / 0 / 10.43 / Lys100 / 10.5 / 0 / 253 / -0.49 / 7 / 0 / 0 / 10.01 / 0.42
Lys101 / 10.5 / 0 / 83 / 0 / 0 / 0 / 0 / 10.50 / Lys101 / 10.5 / 0 / 250 / -0.21 / 3 / 0 / 0 / 10.29 / 0.21
Tyr102 / 10 / 0 / 248 / 0 / 0 / -0.57 / 0 / 9.43 / Tyr102 / 10 / 0 / 377 / 0.21 / 3 / 0.73 / 4.05 / 14.99 / -5.56
Glu 108 / 4.5 / 0 / 163 / 0.14 / 2 / -0.53 / 0 / 4.11 / Glu108 / 4.5 / 0 / 394 / 0.21 / 3 / -1.66 / 0 / 3.05 / 1.06
Glu112 / 4.5 / 0 / 162 / 0.07 / 1 / 0 / 0 / 4.57 / Glu112 / 4.5 / 0 / 241 / 0.14 / 2 / -0.39 / 0 / 4.25 / 0.32
Glu 114 / 4.5 / 0 / 263 / 0.21 / 3 / -0.08 / 0 / 4.63 / Glu114 / 4.5 / 0 / 280 / 0.35 / 5 / 0 / 0 / 4.85 / -0.22
Cys121 / 9 / 0 / 215 / 0.07 / 1 / -1.79 / 0 / 7.28 / Cys121 / 9 / 1.56 / 556 / 0 / 0 / 0 / 0 / 10.56 / -3.28
Arg124 / 12.5 / 0 / 235 / -0.98 / 14 / 0 / 0 / 11.52 / Arg124 / 12.5 / 0 / 390 / -1.4 / 20 / 0 / 0 / 11.10 / 0.42
Glu127 / 4.5 / 0 / 133 / 0.14 / 2 / 0 / 0 / 4.64 / Glu127 / 4.5 / 0 / 224 / 0.07 / 1 / -0.59 / 0 / 3.98 / 0.66
Asp129 / 3.8 / 0 / 76 / 0.21 / 3 / -0.31 / 0 / 3.70 / Asp129 / 3.8 / 0 / 320 / 0.42 / 6 / -1.31 / 0 / 2.91 / 0.79
Asp130 / 3.8 / 0 / 125 / 0.14 / 2 / -0.23 / 0 / 3.71 / Asp130 / 3.8 / 0 / 215 / 0 / 0 / 0 / 0 / 3.80 / -0.09
Glu131 / 4.5 / 0 / 139 / 0.21 / 3 / -0.8 / 0 / 3.91 / Glu131 / 4.5 / 0 / 212 / 0.14 / 2 / -0.21 / 0 / 4.43 / -0.52
Glu134 / 4.5 / 0 / 171 / 0.21 / 3 / -0.79 / 0 / 3.92 / Glu134 / 4.5 / 0 / 184 / 0 / 0 / 0 / 0 / 4.50 / -0.58
Lys 135 / 10.5 / 0 / 124 / -0.21 / 3 / 0 / 0 / 10.29 / Lys135 / 10.5 / 0 / 273 / -0.07 / 1 / 0 / 0 / 10.43 / -0.14
Asp137 / 3.8 / 0 / 151 / 0.28 / 4 / 0 / 0 / 4.08 / Asp137 / 3.8 / 0 / 340 / 0.35 / 5 / -0.84 / 0 / 3.31 / 0.77
Lys138 / 10.5 / 0 / 183 / -0.07 / 1 / 0 / 0 / 10.43 / Lys138 / 10.5 / 0 / 216 / -0.07 / 1 / 0 / 0 / 10.43 / 0
Lys141 / 10.5 / 0 / 72 / 0 / 0 / 0 / 0 / 10.50 / Lys141 / 10.5 / 0 / 173 / 0 / 0 / 0 / 0 / 10.50 / 0
His146 / 6.5 / 0 / 182 / -0.07 / 1 / 1.2 / 0 / 7.63 / His146 / 6.5 / 0 / 241 / -0.21 / 3 / 1.15 / 0 / 7.44 / 0.19
Arg148 / 12.5 / 0 / 197 / -0.28 / 4 / 0 / 0 / 12.22 / Arg148 / 12.5 / -0.11 / 411 / -0.49 / 7 / 0 / 0 / 11.9 / 0.32
Glu157 / 4.5 / 0 / 207 / 0.21 / 3 / -0.49 / 0 / 4.22 / Glu157 / 4.5 / 0 / 275 / 0.28 / 4 / -0.8 / 0 / 3.98 / 0.24
Glu158 / 4.5 / 0 / 159 / 0.14 / 2 / 0 / 0 / 4.64 / Glu158 / 4.5 / 0 / 218 / 0.21 / 3 / 0 / 0 / 4.71 / -0.07
His161 / 6.5 / 0 / 113 / 0 / 0 / 0 / 0 / 6.50 / His161 / 6.5 / -1.05 / 505 / -2.73 / 39 / 1.01 / 0 / 3.73 / 2.77
Ile162 / 3.2 / 0 / 103 / 0.28 / 4 / -0.16 / 0 / 3.32 / Ile162 / 3.2 / 0 / 256 / 0.21 / 3 / 0 / 0 / 3.41 / -0.09
Supplementary Table 1B – Individual contributions to pKa values for all titratable amino acid side chains of BLG isoform B at pH 5 in its folded and unfolded conformation
Unfolded BLG pH = 5 / Native BLG pH = 5Residue / pKModel / GDes / NGlob / LDes / NLoc / HB / Chg / pKaunfolded / Residue / pKModel / GDes / NGlob / LDes / NLoc / HB / Chg / pKanative / ΔpKa
Leu1 / 8 / 0 / 113 / -0.07 / 1 / 0 / 0 / 7.93 / Leu1 / 8 / 0 / 336 / -0.35 / 5 / 0 / 0 / 7.65 / 0.28
Lys8 / 10.5 / 0 / 214 / 0 / 0 / 0 / 0 / 10.50 / Lys8 / 10.5 / 0 / 104 / 0 / 0 / 0 / 0 / 10.50 / 0
Asp11 / 3.8 / 0 / 105 / 0.21 / 3 / -1.50 / 0 / 2.51 / Asp11 / 3.8 / 0 / 259 / 0.42 / 6 / -0.54 / 0 / 3.68 / -1.17
Lys14 / 10.5 / 0 / 95 / -0.14 / 2 / 0 / 0 / 10.36 / Lys14 / 10.5 / 0 / 198 / -0.14 / 2 / 0 / 0 / 10.36 / 0
Tyr20 / 10 / 0 / 50 / 0 / 0 / 0 / 0 / 10.00 / Tyr20 / 10 / 0 / 344 / 0.07 / 1 / 0.68 / 2.40 / 13.15 / -3.15
Asp28 / 3.8 / 0 / 91 / 0.21 / 3 / -0.29 / 0 / 3.72 / Asp28 / 3.8 / 0 / 272 / 0.21 / 3 / -1.59 / 0 / 2.42 / 1.30
Asp33 / 3.8 / 0 / 207 / 0.35 / 5 / -0.13 / 0 / 4.02 / Asp33 / 3.8 / 0 / 232 / 0.42 / 6 / 0 / 0 / 4.22 / -0.20
Arg40 / 12.5 / 0 / 296 / -0.21 / 3 / 0 / 0 / 12.29 / Arg40 / 12.5 / -0.33 / 433 / -1.05 / 15 / 0 / 2.40 / 13.52 / -1.23
Tyr42 / 10 / 0 / 253 / 0.07 / 1 / 0 / 2.54 / 12.61 / Tyr42 / 10 / 0.86 / 486 / 0.35 / 5 / -0.8 / -2.40 / 8.01 / 4.60
Glu44 / 4.5 / 0 / 109 / 0 / 0 / 0 / 0 / 4.50 / Glu 44 / 4.5 / 0.31 / 431 / 0.28 / 4 / 0 / 0 / 5.09 / -0.59
Glu45 / 4.5 / 0 / 240 / 0 / 0 / 0 / 0 / 4.50 / Glu45 / 4.5 / 0 / 305 / 0.21 / 3 / 0 / 0 / 4.71 / -0.21
Lys47 / 10.5 / 0 / 243 / 0 / 0 / 0 / 0 / 10.50 / Lys47 / 10.5 / 0 / 239 / -0.14 / 2 / 0 / 0 / 10.36 / 0.14
Glu51 / 4.5 / 0 / 248 / 0.07 / 1 / 0 / 0 / 4.57 / Glu51 / 4.5 / 0 / 157 / 0.21 / 3 / -1.38 / 0 / 3.33 / 1.24
Asp53 / 3.8 / 0 / 161 / 0 / 0 / -0.02 / 0 / 3.78 / Asp53 / 3.8 / 0 / 283 / 0.42 / 6 / -0.82 / 0 / 3.40 / 0.38
Glu 55 / 4.5 / 0 / 196 / 0 / 0 / 0 / 0 / 4.50 / Glu55 / 4.5 / 0 / 268 / 0.21 / 3 / -0.17 / 0 / 4.54 / -0.04
Lys60 / 10.5 / 0 / 164 / -0.35 / 5 / 0 / 0 / 10.15 / Lys60 / 10.5 / 0 / 397 / -0.35 / 5 / 0 / 0 / 10.15 / 0
Glu62 / 4.5 / 0 / 121 / 0 / 0 / 0 / 0 / 4.50 / Glu62 / 4.5 / 0 / 278 / 0 / 0 / 0 / 0 / 4.50 / 0
Glu65 / 4.5 / 0 / 258 / 0.07 / 1 / 0 / 0 / 4.57 / Glu65 / 4.5 / 0 / 227 / 0.35 / 5 / -0.98 / 0 / 3.87 / 0.70
Lys69 / 10.5 / 0 / 262 / -0.49 / 7 / 0 / 0 / 10.01 / Lys69 / 10.5 / 0 / 363 / -0.07 / 1 / 0 / 0 / 10.43 / -0.42
Lys70 / 10.5 / 0 / 222 / -0.07 / 1 / 0 / 0 / 10.43 / Lys70 / 10.5 / 0 / 230 / -0.14 / 2 / 0 / 0 / 10.36 / 0.07
Glu74 / 4.5 / 0 / 192 / 0.07 / 1 / 0 / 0 / 4.57 / Glu74 / 4.5 / 0 / 262 / 0 / 0 / 0 / 0 / 4.50 / 0.07
Lys75 / 10.5 / 0 / 272 / -0.21 / 3 / 0 / 0 / 10.29 / Lys75 / 10.5 / 0 / 189 / -0.14 / 2 / 0 / 0 / 10.36 / -0.07
Lys77 / 10.5 / 0 / 120 / 0 / 0 / 0 / 0 / 10.50 / Lys77 / 10.5 / 0 / 82 / 0 / 0 / 0 / 0 / 10.50 / 0
Lys 83 / 10.5 / 0 / 310 / -0.21 / 3 / 0 / 0 / 10.29 / Lys83 / 10.5 / 0 / 233 / 0 / 0 / 0 / 0 / 10.50 / -0.21
Asp85 / 3.8 / 0 / 202 / 0.21 / 3 / -0.16 / 0 / 3.85 / Asp85 / 3.8 / 0 / 223 / 0 / 0 / 0 / 0 / 3.80 / 0.05
Glu 89 / 4.5 / 0 / 127 / 0.07 / 1 / -0.29 / 0 / 4.28 / Glu89 / 4.5 / 0.93 / 493 / 1.26 / 18 / 0 / 0 / 6.69 / -2.41
Lys91 / 10.5 / 0 / 124 / 0 / 0 / 0 / 0 / 10.50 / Lys91 / 10.5 / 0 / 308 / -0.07 / 1 / 0 / 0 / 10.43 / 0.07
Asp96 / 3.8 / 0 / 143 / 0.14 / 2 / -1.75 / 0 / 2.19 / Asp96 / 3.8 / 0.02 / 402 / 0.28 / 4 / -1.38 / 0 / 2.72 / -0.53
Asp98 / 3.8 / 0 / 206 / 0.07 / 1 / -0.94 / 0 / 2.93 / Asp98 / 3.8 / 0 / 364 / 1.05 / 15 / -3.08 / 0 / 1.77 / 1.16
Tyr 99 / 10 / 0 / 103 / 0 / 0 / 0 / 0 / 10.00 / Tyr99 / 10 / 0 / 317 / 0.21 / 3 / -0.93 / 0.83 / 10.11 / -0.11
Lys100 / 10.5 / 0 / 80 / 0 / 0 / 0 / 0 / 10.50 / Lys100 / 10.5 / 0 / 175 / 0 / 0 / 0 / 0 / 10.50 / 0
Lys101 / 10.5 / 0 / 177 / -0.35 / 5 / 0 / 0 / 10.15 / Lys101 / 10.5 / 0 / 251 / -0.14 / 2 / 0 / 0 / 10.36 / -0.21
Tyr102 / 10 / 0 / 114 / 0 / 0 / 0 / 0 / 10.00 / Tyr102 / 10 / 0 / 386 / 0.21 / 3 / 0.55 / 4.04 / 14.80 / -4.80
Glu 108 / 4.5 / 0 / 123 / 0 / 0 / 0 / 0 / 4.50 / Glu108 / 4.5 / 0.01 / 401 / 0.21 / 3 / -0.99 / 0 / 3.73 / 0.77
Glu112 / 4.5 / 0 / 74 / 0 / 0 / 0 / 0 / 4.50 / Glu112 / 4.5 / 0 / 189 / 0.14 / 2 / 0 / 0 / 4.64 / -0.14
Glu 114 / 4.5 / 0 / 79 / 0 / 0 / 0 / 0 / 4.50 / Glu114 / 4.5 / 0 / 215 / 0 / 0 / 0 / 0 / 4.50 / 0
Cys121 / 9 / 0 / 164 / 0 / 0 / 0 / 0 / 9.00 / Cys121 / 9 / 1.54 / 554 / 0 / 0 / 0 / 0 / 10.54 / -1.54
Arg124 / 12.5 / 0 / 202 / -0.21 / 3 / 0 / 0 / 12.29 / Arg124 / 12.5 / 0 / 391 / -1.54 / 22 / 0 / 0 / 10.96 / 1.33
Glu127 / 4.5 / 0 / 276 / 0.35 / 5 / -1.48 / 0 / 3.37 / Glu127 / 4.5 / 0 / 225 / 0.07 / 1 / -0.36 / 0 / 4.21 / -0.84
Asp129 / 3.8 / 0 / 203 / 0.35 / 5 / 0 / 0 / 4.15 / Asp129 / 3.8 / 0 / 311 / 0.42 / 6 / -1.09 / 0 / 3.13 / 1.02
Asp130 / 3.8 / 0 / 164 / 0.21 / 3 / -0.40 / 0 / 3.61 / Asp130 / 3.8 / 0 / 222 / 0.07 / 1 / -0.08 / 0 / 3.79 / -0.18
Glu131 / 4.5 / 0 / 111 / 0 / 0 / 0 / 0 / 4.50 / Glu131 / 4.5 / 0 / 198 / 0 / 0 / 0 / 0 / 4.50 / 0
Glu134 / 4.5 / 0 / 139 / 0.07 / 1 / 0 / 0 / 4.57 / Glu134 / 4.5 / 0 / 188 / 0.07 / 1 / -0.80 / 0 / 3.77 / 0.80
Lys 135 / 10.5 / 0 / 196 / -0.21 / 3 / 0 / 0 / 10.29 / Lys135 / 10.5 / 0 / 268 / 0 / 0 / 0 / 0 / 10.50 / -0.21
Asp137 / 3.8 / 0 / 223 / 0.21 / 3 / -0.80 / 0 / 3.21 / Asp137 / 3.8 / 0 / 344 / 0.35 / 5 / -0.52 / 0 / 3.63 / -0.42
Lys138 / 10.5 / 0 / 262 / -0.35 / 5 / 0 / 0 / 10.15 / Lys138 / 10.5 / 0 / 189 / -0.21 / 3 / 0 / 0 / 10.29 / -0.14
Lys141 / 10.5 / 0 / 191 / -0.14 / 2 / 0 / 0 / 10.36 / Lys141 / 10.5 / 0 / 199 / -0.28 / 4 / 0 / 0 / 10.22 / 0.14
His146 / 6.5 / 0 / 159 / 0 / 0 / 0.50 / 0 / 7.00 / His146 / 6.5 / 0 / 237 / -0.21 / 3 / 0.32 / 0 / 6.61 / 0.39
Arg148 / 12.5 / 0 / 146 / 0 / 0 / 0 / 0 / 12.5 / Arg148 / 12.5 / 0 / 399 / -0.49 / 7 / 0 / 0 / 12.01 / 0.49
Glu157 / 4.5 / 0 / 302 / 0.35 / 5 / -0.65 / 0 / 4.20 / Glu157 / 4.5 / 0 / 276 / 0.35 / 5 / -0.80 / 0 / 4.05 / 0.15
Glu158 / 4.5 / 0 / 274 / 0.28 / 4 / -1.11 / 0 / 3.67 / Glu158 / 4.5 / 0 / 223 / 0.14 / 2 / 0 / 0 / 4.64 / -0.97
His161 / 6.5 / 0 / 315 / 0 / 0 / 0 / 0 / 6.50 / His161 / 6.5 / -1.08 / 508 / -2.87 / 41 / 1.14 / 0 / 3.69 / 2.81
Ile162 / 3.2 / 0 / 289 / 0.42 / 6 / 0 / 0 / 3.62 / Ile162 / 3.2 / 0 / 299 / 0.28 / 4 / 0 / 0 / 3.48 / 0.14
Gray background highlights aminoacids satisfying condition (1) reported in Materials and Methods; bold highlights aminoacids satisfying condition (2) reported in Materials and Methods
pKModel, intrinsic pKa of the group - the component which is independent of environment; GDes, component of the pKa due to global desolvation of the group; NGlob, number of atoms within a 15.5 Å radius - It is a measure of bulk burial - atoms with NGlob > 400 are considered to be buried; LDes, component of the pKa due to local desolvation; NLoc, number of atoms within a local radius, varying from 3.5 Å - 6.0 Å – it is used to estimate the solvent accessible surface of the group; HB, component of the pKa due to hydrogen bonds, including strong hydrogen bonds between buried groups; Chg, component of the pKa due to buried charge-charge interactions; pKa, predicted pKa value of the group according to the MOE Residue pKa program (please, see Materials and Methods section), ΔpKa, is the difference between pKa unfolded – pKa native
Supplementary Table 2 - pKa values of His161 for all the available BLG structures
retrieved from the RCSB database
PDB ID / Isoform / Ligand / Experimentalprocedure / Resolution [Å] / native pKa
3QZJ / B / oleic acid / X-ray diffraction / 1.95 / 2.74 buried
3QZK / B / linoleic acid / X-ray diffraction / 1.90 / 2.56 buried
3NPO / B / X-ray diffraction / 2.20 / 3.48 buried
3NQ3 / B / decanoic acid / X-ray diffraction / 1.90 / 2.55 buried
3NQ9 / B / octanoic acid / X-ray diffraction / 1.90 / 2.51 buried
2Q2M / A / X-ray diffraction / 2.10 / not solved
2R56 / B / dodecyl-beta-D-maltoside / X-ray diffraction / 2.80 / 3.92 buried
2GJ5 / B / vitamin D3 / X-ray diffraction / 2.40 / 2.56 buried
2AKQ / A / X-ray diffraction / 3.00 / not solved
1GX8 / B / retinol / X-ray diffraction / 2.40 / 4.26 buried
1GX9 / B / retinoic acid / X-ray diffraction / 2.34 / 3.97 buried
1B8E / B / X-ray diffraction / 1.95 / not solved
1BSO / A / bromododecanoic acid / X-ray diffraction / 2.23 / 3.57 buried
1B0O / B / palmitic acid / X-ray diffraction / 2.50 / 2.50 buried
1BSY / A / X-ray diffraction / 2.24 / 3.58 buried
2BLG / A / X-ray diffraction / 2.46 / 2.61 buried
3BLG / A / X-ray diffraction / 2.56 / 3.73 buried
1BSQ / B / X-ray diffraction / 2.22 / 3.69 buried
1BEB / B / X-ray diffraction / 1.80 / not solved
1CJ5 / A / NMR / 6.56 non-buried
6.43 non-buried
6.50 non-buried
6.54 non-buried
7.16 non-buried
8.10 non-buried
7.16 non-buried
6.50 non-buried
6.43 non-buried
6.57 non-buried
1DV9 / A / NMR / 6.43 non-buried
6.50 non-buried
6.36 non-buried
6.50 non-buried
6.50 non-buried
6.50 non-buried
6.86 non-buried
6.50 non-buried
6.43 non-buried
6.50 non-buried
7.04 non-buried
6.56 non-buried
7.05 non-buried
6.89 non-buried
6.50 non-buried
6.80 non-buried
6.43 non-buried
6.36 non-buried
6.50 non-buried
6.36 non-buried
6.52 non-buried
PDB ID, ID of each entry in the RCSB database ( Isoform, BLG variant; Ligand, ligand co-crystallized with BLG; Experimental, method used to solve BLG structure; Resolution, resolutions of each structure in Ångstroms; native pKa, predicted pKa value of HIS161 according to the MOE Residue pKa program (please, see Materials and Methods section),and solvent accessibility