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. Author manuscript; available in PMC: 2012 Apr 25.
Published in final edited form as: J Chem Inf Model. 2011 Mar 18;51(4):807–815. doi: 10.1021/ci100386y

Table 1.

The interaction profiles of six fragments with HIS in the top ranking positions.

Fragment
ID
135 180 246 260 369 402

Structure graphic file with name nihms281798t1.jpg graphic file with name nihms281798t2.jpg graphic file with name nihms281798t3.jpg graphic file with name nihms281798t4.jpg graphic file with name nihms281798t5.jpg graphic file with name nihms281798t6.jpg

HIS 1434 HIS 1173 HIS 2913 TRP 846 HIS 478 HIS 304
TRP 923 TRP 153 ARG 903 HIS 521 THR 214 MET 217
THR 321 TYR 151 GLY 513 TYR 272 GLN 125 TYR 151
VAL 301 PRO 134 TRP 2692 PHE 238 VAL 111 LEU 134
SER 219 GLY 125 CYS 1000 GLN 150 LEU 78 ILE 113
MET 217 GLU 98 GLN 625 GLU 131 TRP 76 GLY 97
PHE 214 ARG 96 PHE 571 MET 130 ALA 41 VAL 79
LEU 146 ASP 80 SER 273 ILE 113 GLU 32 TRP 76
LYS 125 PHE 71 GLU 311 LEU 112 TYR 30 ASP 60
ASN 116 ALA 54 TYR 545 SER 109 PHE 23 ALA 41
ARG 115 GLN 50 ALA 219 ASP 80 ASP 20 CYS 40
GLY 97 MET 43 ASP 280 CYS 80 LYS 31
ASP 80 CYS 40 MET 521 VAL 79 SER 27
PRO 76 LEU 22 LEU 123 ALA 68 PHE 23
GLN 75 ILE 18 ASN 232 PRO 38 THR 17
TYR 60 SER 13 VAL 142 THR 35 GLU 16
ILE 56 ILE 113 GLY 27
GLU 49 LYS 93 ASN 23
ALA 41 THR 107 ARG 19
PRO 96