FMODB ID: GNL31
Calculation Name: 3FC7-A-Xray320
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FC7
Chain ID: A
UniProt ID: Q5V4P0
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 101 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -689229.852555 |
---|---|
FMO2-HF: Nuclear repulsion | 651636.261574 |
FMO2-HF: Total energy | -37593.590981 |
FMO2-MP2: Total energy | -37703.483837 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:141:ACE )
Summations of interaction energy for
fragment #1(A:141:ACE )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-1.441 | -0.519 | -0.006 | -0.441 | -0.476 | -0.001 |
Interaction energy analysis for fragmet #1(A:141:ACE )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 143 | ASP | -1 | -0.910 | -0.942 | 3.855 | -0.640 | 0.282 | -0.006 | -0.441 | -0.476 | -0.001 |
4 | A | 144 | SER | 0 | -0.075 | -0.032 | 7.242 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 145 | PRO | 0 | 0.008 | 0.004 | 5.871 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 146 | ASP | -1 | -0.907 | -0.953 | 5.632 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 147 | GLY | 0 | -0.014 | -0.011 | 7.555 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 148 | ILE | 0 | -0.047 | -0.029 | 11.239 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 149 | VAL | 0 | 0.050 | 0.010 | 13.597 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 150 | HIS | 0 | -0.042 | -0.004 | 17.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 151 | LEU | 0 | 0.019 | 0.013 | 19.716 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 152 | THR | 0 | 0.029 | 0.031 | 22.634 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 153 | THR | 0 | 0.022 | 0.001 | 25.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 154 | ASN | 0 | -0.045 | -0.022 | 27.094 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 155 | GLY | 0 | 0.029 | 0.004 | 25.595 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 156 | THR | 0 | -0.003 | -0.001 | 25.667 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 157 | ILE | 0 | -0.010 | -0.006 | 21.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 158 | LEU | 0 | -0.018 | -0.008 | 23.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 159 | SER | 0 | -0.016 | -0.029 | 19.949 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 160 | VAL | 0 | -0.010 | -0.002 | 17.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 161 | ASN | 0 | 0.016 | 0.036 | 12.156 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 162 | PRO | 0 | 0.070 | 0.015 | 14.657 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 163 | SER | 0 | 0.015 | 0.019 | 9.636 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 164 | MET | 0 | -0.035 | -0.019 | 12.711 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 165 | ALA | 0 | 0.009 | 0.015 | 14.576 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 166 | GLY | 0 | 0.043 | 0.015 | 16.311 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 167 | ARG | 1 | 0.829 | 0.913 | 10.713 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 168 | LEU | 0 | -0.037 | -0.037 | 15.673 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 169 | GLY | 0 | -0.034 | 0.020 | 18.738 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 170 | ALA | 0 | -0.031 | -0.016 | 20.573 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 171 | ASP | -1 | -0.843 | -0.931 | 20.836 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 172 | PRO | 0 | 0.008 | -0.033 | 19.834 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 173 | ASP | -1 | -0.893 | -0.929 | 22.443 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 174 | THR | 0 | -0.086 | -0.044 | 25.637 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 175 | LEU | 0 | -0.033 | -0.005 | 20.343 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 176 | VAL | 0 | -0.018 | -0.005 | 23.478 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 177 | GLY | 0 | -0.001 | 0.007 | 25.372 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 178 | GLN | 0 | -0.045 | -0.019 | 26.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 179 | GLN | 0 | -0.016 | -0.005 | 26.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 180 | LEU | 0 | 0.060 | 0.017 | 19.965 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 181 | SER | 0 | -0.012 | -0.019 | 23.744 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 182 | ALA | 0 | -0.092 | -0.041 | 25.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 183 | VAL | 0 | 0.003 | 0.000 | 22.025 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 184 | MET | 0 | -0.040 | -0.006 | 19.495 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 185 | ASP | -1 | -0.876 | -0.941 | 22.185 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 186 | SER | 0 | 0.017 | -0.007 | 23.733 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 187 | GLU | -1 | -0.945 | -0.962 | 25.950 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 188 | ALA | 0 | 0.086 | 0.042 | 20.728 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 189 | ALA | 0 | -0.044 | -0.024 | 22.013 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 190 | ASN | 0 | 0.005 | -0.009 | 23.004 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 191 | GLN | 0 | 0.029 | 0.017 | 22.835 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 192 | ARG | 1 | 0.794 | 0.874 | 15.376 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 193 | LEU | 0 | -0.012 | -0.017 | 21.004 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 194 | GLU | -1 | -0.932 | -0.958 | 23.749 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 195 | ALA | 0 | -0.016 | -0.003 | 20.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 196 | GLY | 0 | 0.001 | -0.017 | 21.669 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 197 | LYS | 1 | 0.893 | 0.965 | 22.329 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 198 | SER | 0 | 0.075 | 0.039 | 24.508 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 199 | ALA | 0 | -0.051 | -0.027 | 21.475 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 200 | VAL | 0 | -0.035 | -0.017 | 23.393 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 201 | GLU | -1 | -0.983 | -0.977 | 25.707 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 202 | ASN | 0 | -0.082 | -0.042 | 26.302 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 203 | GLY | 0 | -0.003 | 0.016 | 26.159 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 204 | THR | 0 | -0.069 | -0.044 | 22.199 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 205 | ALA | 0 | -0.014 | -0.012 | 17.336 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 206 | THR | 0 | -0.024 | 0.004 | 18.005 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 207 | ARG | 1 | 0.882 | 0.903 | 11.624 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 208 | SER | 0 | 0.038 | 0.036 | 15.725 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 209 | GLU | -1 | -0.813 | -0.894 | 13.824 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 210 | ASP | -1 | -0.806 | -0.867 | 15.812 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 211 | ALA | 0 | 0.028 | 0.016 | 16.174 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 212 | VAL | 0 | 0.018 | 0.010 | 17.322 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 213 | GLY | 0 | -0.002 | 0.008 | 17.620 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 214 | GLY | 0 | -0.045 | -0.039 | 18.737 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 215 | ARG | 1 | 0.859 | 0.929 | 12.691 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 216 | HIS | 0 | 0.037 | 0.024 | 13.246 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 217 | TYR | 0 | 0.003 | 0.003 | 11.165 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 218 | HIS | 0 | -0.003 | 0.011 | 9.973 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 219 | ASN | 0 | -0.052 | -0.020 | 10.795 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 220 | GLN | 0 | 0.006 | -0.002 | 10.963 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 221 | TYR | 0 | 0.006 | -0.006 | 14.290 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 222 | ILE | 0 | -0.030 | -0.027 | 14.221 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 223 | PRO | 0 | 0.060 | 0.036 | 18.568 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 224 | VAL | 0 | -0.042 | -0.016 | 20.848 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 225 | ASP | -1 | -0.934 | -0.984 | 23.063 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 226 | SER | 0 | -0.007 | -0.016 | 25.407 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 227 | HIS | 0 | 0.041 | 0.034 | 26.905 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 228 | ARG | 1 | 0.937 | 0.968 | 29.192 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 229 | LYS | 1 | 0.923 | 0.976 | 25.530 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 230 | SER | 0 | 0.072 | 0.042 | 27.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 231 | ASP | -1 | -0.949 | -0.964 | 27.708 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 232 | THR | 0 | -0.035 | -0.044 | 24.179 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 233 | PHE | 0 | 0.034 | 0.012 | 19.314 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 234 | GLN | 0 | -0.024 | -0.010 | 16.202 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 235 | LEU | 0 | 0.003 | 0.014 | 14.621 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 236 | VAL | 0 | -0.027 | -0.014 | 9.693 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 237 | SER | 0 | -0.012 | -0.025 | 11.141 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 238 | ARG | 1 | 0.966 | 0.989 | 5.059 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 239 | ASP | -1 | -0.803 | -0.871 | 7.483 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 240 | ILE | 0 | -0.073 | -0.048 | 7.419 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 241 | THR | -1 | -0.944 | -0.992 | 9.350 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |