![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZVGMN
Calculation Name: 2QW6-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QW6
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptH |
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 | 88 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -559546.697129 |
---|---|
FMO2-HF: Nuclear repulsion | 527036.968434 |
FMO2-HF: Total energy | -32509.728696 |
FMO2-MP2: Total energy | -32604.39627 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036171/ligand_interaction/ligand_F036171.png)
Ligand Interaction
![ligand interaction](./Kdata/F036171/ligand_interaction/ligand_interaction_F036171.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(A:241:TYR)
Summations of interaction energy for
fragment #1(A:241:TYR)
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. |
-16.848 | -10.454 | 3.452 | -3.279 | -6.566 | -0.004 |
Interaction energy analysis for fragmet #1(A:241:TYR)
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 | 243 | VAL | 0 | -0.001 | 0.011 | 3.787 | 0.410 | 3.252 | 0.020 | -0.889 | -1.972 | 0.007 |
4 | A | 244 | ILE | 0 | 0.047 | 0.029 | 4.851 | -0.306 | -0.190 | -0.001 | -0.008 | -0.107 | 0.000 |
5 | A | 245 | SER | 0 | 0.039 | 0.007 | 4.061 | -0.013 | 0.124 | 0.000 | -0.015 | -0.121 | 0.000 |
6 | A | 246 | ALA | 0 | -0.063 | -0.019 | 3.138 | -1.206 | -0.110 | 0.400 | -0.432 | -1.064 | 0.004 |
7 | A | 247 | PHE | 0 | 0.008 | 0.007 | 5.011 | -0.675 | -0.560 | -0.001 | -0.008 | -0.106 | 0.000 |
8 | A | 248 | GLN | 0 | 0.050 | 0.015 | 7.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 249 | LYS | 1 | 0.884 | 0.927 | 4.488 | -3.517 | -3.388 | -0.001 | -0.005 | -0.123 | 0.000 |
10 | A | 250 | SER | 0 | 0.006 | 0.008 | 6.698 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 251 | ILE | 0 | 0.025 | 0.015 | 9.204 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 252 | ARG | 1 | 0.876 | 0.944 | 10.293 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 253 | GLY | 0 | -0.053 | -0.012 | 11.779 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 254 | SER | 0 | -0.012 | -0.004 | 12.741 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 255 | ASP | -1 | -0.915 | -0.957 | 10.234 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 256 | VAL | 0 | 0.067 | 0.004 | 11.474 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 257 | ASP | -1 | -0.888 | -0.937 | 12.312 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 258 | ALA | 0 | -0.034 | -0.012 | 6.987 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 259 | ALA | 0 | 0.000 | -0.010 | 7.937 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 260 | LEU | 0 | 0.023 | -0.003 | 10.039 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 261 | HIS | 0 | 0.004 | 0.023 | 5.611 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 262 | TYR | 0 | -0.008 | -0.024 | 2.124 | -9.084 | -7.350 | 3.036 | -1.878 | -2.892 | -0.015 |
23 | A | 263 | LEU | 0 | -0.001 | 0.019 | 7.823 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 264 | ALA | 0 | -0.004 | 0.000 | 11.487 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 265 | ARG | 1 | 0.941 | 0.956 | 4.053 | -1.464 | -1.239 | -0.001 | -0.044 | -0.181 | 0.000 |
26 | A | 266 | LEU | 0 | -0.049 | -0.021 | 9.045 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 267 | VAL | 0 | -0.017 | -0.019 | 11.512 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 268 | GLU | -1 | -0.972 | -0.973 | 12.359 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 269 | ALA | 0 | -0.057 | -0.026 | 11.474 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 270 | GLY | 0 | 0.006 | 0.002 | 13.620 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 271 | ASP | -1 | -0.878 | -0.923 | 13.507 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 272 | LEU | 0 | 0.042 | 0.000 | 15.266 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 273 | ALA | 0 | 0.025 | 0.022 | 17.984 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 274 | SER | 0 | -0.038 | -0.040 | 13.241 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 275 | ILE | 0 | 0.023 | 0.015 | 13.365 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 276 | CYS | 0 | -0.001 | 0.007 | 15.183 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 277 | ARG | 1 | 0.930 | 0.956 | 16.364 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 278 | ARG | 1 | 0.906 | 0.954 | 11.201 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 279 | LEU | 0 | 0.040 | 0.027 | 14.872 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 280 | MET | 0 | 0.009 | 0.009 | 17.299 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 281 | VAL | 0 | -0.051 | -0.023 | 15.726 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 282 | ILE | 0 | 0.034 | 0.026 | 13.201 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 283 | GLY | 0 | 0.011 | 0.012 | 17.077 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 284 | TYR | 0 | -0.046 | -0.051 | 20.689 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 285 | GLU | -1 | -1.005 | -0.985 | 16.504 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 286 | ASP | -1 | -0.871 | -0.952 | 15.848 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 287 | ILE | 0 | -0.011 | 0.020 | 19.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 288 | GLY | 0 | -0.044 | -0.045 | 22.383 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 289 | LEU | 0 | -0.048 | -0.009 | 23.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 290 | GLY | 0 | -0.006 | -0.010 | 26.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 291 | ASN | 0 | -0.011 | 0.003 | 25.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 292 | PRO | 0 | 0.068 | 0.031 | 26.548 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 293 | ALA | 0 | 0.004 | -0.006 | 28.785 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 294 | ALA | 0 | 0.021 | 0.007 | 23.947 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 295 | ALA | 0 | 0.025 | 0.019 | 24.078 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 296 | ALA | 0 | -0.006 | -0.005 | 25.098 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 297 | ARG | 1 | 0.879 | 0.936 | 25.718 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 298 | THR | 0 | 0.014 | 0.015 | 20.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 299 | VAL | 0 | -0.005 | -0.001 | 23.367 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 300 | ASN | 0 | -0.034 | -0.017 | 25.820 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 301 | ALA | 0 | 0.044 | 0.030 | 22.563 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 302 | VAL | 0 | 0.036 | 0.017 | 21.017 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 303 | LEU | 0 | 0.012 | 0.006 | 23.494 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 304 | ALA | 0 | -0.030 | -0.013 | 25.829 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 305 | ALA | 0 | 0.010 | -0.007 | 21.810 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 306 | GLU | -1 | -0.976 | -0.993 | 23.869 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 307 | LYS | 1 | 0.861 | 0.927 | 25.513 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 308 | LEU | 0 | -0.048 | -0.008 | 25.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 309 | GLY | 0 | 0.050 | 0.039 | 24.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 310 | LEU | 0 | -0.031 | 0.002 | 18.108 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 311 | PRO | 0 | 0.025 | -0.003 | 21.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 312 | GLU | -1 | -0.917 | -0.981 | 21.723 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 313 | ALA | 0 | 0.027 | 0.022 | 21.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 314 | ARG | 1 | 0.954 | 0.965 | 18.062 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 315 | ILE | 0 | -0.030 | -0.010 | 19.364 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 316 | PRO | 0 | 0.007 | 0.018 | 21.607 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 317 | LEU | 0 | -0.007 | -0.013 | 17.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 318 | ALA | 0 | 0.009 | -0.008 | 16.840 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 319 | ASP | -1 | -0.911 | -0.956 | 17.904 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 320 | VAL | 0 | 0.000 | 0.000 | 18.759 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 321 | VAL | 0 | -0.024 | -0.010 | 13.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 322 | VAL | 0 | 0.007 | 0.001 | 16.437 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 323 | ASP | -1 | -0.887 | -0.941 | 18.145 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 324 | LEU | 0 | -0.039 | -0.034 | 17.205 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 325 | CYS | 0 | -0.072 | -0.014 | 14.459 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 326 | LEU | 0 | -0.003 | -0.006 | 16.849 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 327 | SER | 0 | -0.014 | 0.008 | 20.224 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 328 | PRO | 0 | -0.035 | -0.005 | 20.288 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |