![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85QLY
Calculation Name: 6EHR-F-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 6EHR
Chain ID: F
UniProt ID: Q6IAA8
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 110 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -891157.729867 |
---|---|
FMO2-HF: Nuclear repulsion | 846410.141266 |
FMO2-HF: Total energy | -44747.588601 |
FMO2-MP2: Total energy | -44875.850457 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027526/ligand_interaction/ligand_F027526.png)
Ligand Interaction
![ligand interaction](./Kdata/F027526/ligand_interaction/ligand_interaction_F027526.png)
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(F:182:GLY)
Summations of interaction energy for
fragment #1(F:182:GLY)
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. |
-1.041 | 1.911 | 0.284 | -1.224 | -2.011 | 0.004 |
Interaction energy analysis for fragmet #1(F:182:GLY)
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 | F | 184 | VAL | 0 | 0.028 | 0.015 | 3.825 | -0.149 | 1.079 | 0.002 | -0.570 | -0.659 | 0.001 |
4 | F | 185 | GLN | 0 | 0.016 | 0.017 | 3.802 | 0.690 | 1.103 | 0.000 | -0.123 | -0.289 | 0.000 |
5 | F | 186 | GLN | 0 | -0.012 | -0.005 | 2.885 | -1.369 | -0.186 | 0.283 | -0.521 | -0.946 | 0.003 |
6 | F | 187 | LEU | 0 | 0.000 | 0.007 | 5.373 | 0.121 | 0.249 | -0.001 | -0.010 | -0.117 | 0.000 |
7 | F | 188 | GLU | -1 | -0.721 | -0.831 | 8.226 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | F | 189 | MET | 0 | 0.002 | 0.002 | 8.741 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | F | 190 | ASN | 0 | -0.035 | -0.013 | 8.267 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | F | 191 | LEU | 0 | 0.003 | 0.008 | 11.204 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | F | 192 | ARG | 1 | 0.933 | 0.970 | 13.380 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | F | 193 | ASN | 0 | -0.085 | -0.043 | 13.877 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | F | 194 | PHE | 0 | 0.020 | -0.007 | 15.294 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | F | 195 | ALA | 0 | 0.025 | 0.009 | 17.281 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | F | 196 | GLN | 0 | 0.017 | 0.008 | 18.730 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | F | 197 | ILE | 0 | -0.067 | -0.014 | 18.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | F | 198 | ILE | 0 | -0.043 | -0.021 | 21.824 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | F | 199 | GLU | -1 | -0.890 | -0.934 | 24.279 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | F | 200 | ALA | 0 | -0.067 | -0.054 | 21.812 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | F | 201 | ASP | -1 | -0.845 | -0.901 | 22.188 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | F | 202 | GLU | -1 | -0.902 | -0.960 | 20.916 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | F | 203 | VAL | 0 | -0.030 | -0.019 | 17.338 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | F | 204 | LEU | 0 | 0.004 | 0.016 | 17.287 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | F | 205 | LEU | 0 | -0.005 | -0.001 | 11.775 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | F | 206 | PHE | 0 | 0.008 | 0.002 | 15.313 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | F | 207 | GLU | -1 | -0.785 | -0.869 | 15.112 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | F | 208 | ARG | 1 | 0.883 | 0.915 | 16.571 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | F | 209 | ALA | 0 | -0.047 | -0.017 | 18.954 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | F | 210 | THR | 0 | -0.062 | -0.070 | 19.343 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | F | 211 | PHE | 0 | 0.022 | -0.006 | 19.642 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | F | 212 | LEU | 0 | 0.019 | 0.041 | 15.463 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | F | 213 | VAL | 0 | 0.009 | -0.002 | 15.314 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | F | 214 | ILE | 0 | -0.064 | -0.026 | 9.962 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | F | 215 | SER | 0 | -0.068 | -0.072 | 10.169 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | F | 216 | HIS | 0 | -0.022 | -0.028 | 12.216 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | F | 217 | TYR | 0 | 0.031 | 0.018 | 14.182 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | F | 218 | GLN | 0 | -0.011 | -0.011 | 16.884 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | F | 219 | CYS | 0 | -0.037 | 0.006 | 20.366 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | F | 228 | PHE | 0 | 0.022 | 0.001 | 17.630 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | F | 229 | GLU | -1 | -0.797 | -0.903 | 22.522 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | F | 230 | LYS | 1 | 0.929 | 0.955 | 23.363 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | F | 231 | ILE | 0 | 0.032 | 0.014 | 23.610 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | F | 232 | SER | 0 | 0.007 | -0.005 | 21.388 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | F | 233 | ASN | 0 | 0.009 | -0.010 | 23.696 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | F | 234 | ILE | 0 | -0.002 | 0.011 | 26.721 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | F | 235 | ILE | 0 | 0.031 | 0.026 | 24.046 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | F | 236 | LYS | 1 | 0.877 | 0.950 | 22.841 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | F | 237 | GLN | 0 | 0.025 | 0.012 | 27.070 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | F | 238 | PHE | 0 | 0.030 | 0.030 | 29.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | F | 239 | LYS | 1 | 0.951 | 0.982 | 23.590 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | F | 240 | LEU | 0 | -0.005 | 0.004 | 29.575 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | F | 241 | SER | 0 | -0.020 | -0.042 | 31.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | F | 242 | CYS | 0 | -0.062 | -0.020 | 32.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | F | 243 | SER | 0 | -0.009 | -0.020 | 31.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | F | 244 | LYS | 1 | 0.807 | 0.920 | 33.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | F | 245 | LEU | 0 | -0.018 | -0.002 | 36.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | F | 246 | ALA | 0 | 0.006 | 0.006 | 36.856 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | F | 247 | ALA | 0 | -0.013 | -0.006 | 35.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | F | 248 | SER | 0 | -0.012 | -0.018 | 29.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | F | 249 | PHE | 0 | 0.016 | 0.005 | 25.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | F | 250 | GLN | 0 | -0.004 | 0.017 | 26.714 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | F | 251 | SER | 0 | 0.035 | 0.001 | 25.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | F | 252 | MET | 0 | -0.045 | -0.014 | 27.761 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | F | 253 | GLU | -1 | -0.753 | -0.843 | 28.606 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | F | 254 | VAL | 0 | -0.049 | -0.020 | 30.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | F | 255 | ARG | 1 | 0.797 | 0.891 | 31.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | F | 256 | ASN | 0 | -0.007 | 0.002 | 34.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | F | 257 | SER | 0 | 0.016 | -0.016 | 36.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | F | 258 | ASN | 0 | -0.035 | -0.010 | 35.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | F | 259 | PHE | 0 | 0.016 | 0.018 | 30.049 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | F | 260 | ALA | 0 | 0.030 | 0.022 | 30.509 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | F | 261 | ALA | 0 | -0.007 | 0.006 | 27.108 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | F | 262 | PHE | 0 | -0.003 | 0.001 | 25.573 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | F | 263 | ILE | 0 | -0.005 | -0.004 | 23.465 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | F | 264 | ASP | -1 | -0.795 | -0.900 | 22.910 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | F | 265 | ILE | 0 | -0.005 | 0.012 | 20.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | F | 266 | PHE | 0 | 0.002 | 0.013 | 15.235 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | F | 267 | THR | 0 | 0.073 | 0.052 | 13.794 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | F | 268 | SER | 0 | 0.036 | 0.012 | 16.378 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | F | 269 | ASN | 0 | -0.028 | -0.018 | 12.203 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | F | 270 | THR | 0 | 0.007 | -0.007 | 13.393 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | F | 271 | TYR | 0 | -0.055 | -0.034 | 16.708 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | F | 272 | VAL | 0 | 0.001 | 0.014 | 17.733 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | F | 273 | MET | 0 | -0.017 | -0.017 | 19.262 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | F | 274 | VAL | 0 | 0.014 | 0.023 | 20.848 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | F | 275 | VAL | 0 | -0.001 | -0.011 | 22.739 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | F | 276 | MET | 0 | 0.000 | -0.004 | 25.178 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | F | 277 | SER | 0 | 0.012 | -0.031 | 27.816 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | F | 278 | ASP | -1 | -0.814 | -0.867 | 29.895 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | F | 279 | PRO | 0 | -0.054 | -0.028 | 31.845 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | F | 280 | SER | 0 | -0.063 | -0.063 | 33.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | F | 281 | ILE | 0 | 0.041 | 0.033 | 29.284 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | F | 282 | PRO | 0 | 0.010 | -0.005 | 33.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | F | 283 | SER | 0 | 0.006 | -0.038 | 31.661 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | F | 284 | ALA | 0 | -0.017 | -0.005 | 30.633 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | F | 285 | ALA | 0 | 0.031 | 0.026 | 29.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | F | 286 | THR | 0 | 0.063 | 0.033 | 25.608 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | F | 287 | LEU | 0 | 0.005 | 0.003 | 25.837 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | F | 288 | ILE | 0 | -0.024 | -0.010 | 26.451 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | F | 289 | ASN | 0 | 0.001 | -0.006 | 23.304 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | F | 290 | ILE | 0 | 0.014 | 0.014 | 21.696 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | F | 291 | ARG | 1 | 0.870 | 0.933 | 21.687 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | F | 292 | ASN | 0 | -0.004 | -0.007 | 22.630 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | F | 293 | ALA | 0 | 0.037 | 0.024 | 18.140 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | F | 294 | ARG | 1 | 0.830 | 0.905 | 17.361 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | F | 295 | LYS | 1 | 0.777 | 0.851 | 17.513 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | F | 296 | HIS | 0 | 0.014 | 0.042 | 12.856 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | F | 297 | PHE | 0 | -0.002 | -0.027 | 11.881 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | F | 298 | GLU | -1 | -0.864 | -0.897 | 12.637 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | F | 299 | LYS | 1 | 0.817 | 0.911 | 9.564 | -0.747 | -0.747 | 0.000 | 0.000 | 0.000 | 0.000 |