![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R8K38
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 | OptHSide |
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 | -560715.283802 |
---|---|
FMO2-HF: Nuclear repulsion | 528205.121204 |
FMO2-HF: Total energy | -32510.162598 |
FMO2-MP2: Total energy | -32604.833315 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036170/ligand_interaction/ligand_F036170.png)
Ligand Interaction
![ligand interaction](./Kdata/F036170/ligand_interaction/ligand_interaction_F036170.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. |
-19.309 | -13.069 | 5.007 | -3.968 | -7.279 | -0.009 |
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 | 0.012 | 0.022 | 3.801 | -0.715 | 2.510 | 0.012 | -1.099 | -2.139 | 0.008 |
4 | A | 244 | ILE | 0 | 0.031 | 0.020 | 5.029 | -0.685 | -0.555 | -0.001 | -0.008 | -0.120 | 0.000 |
5 | A | 245 | SER | 0 | -0.035 | -0.044 | 4.111 | -0.074 | 0.068 | -0.001 | -0.015 | -0.127 | 0.000 |
6 | A | 246 | ALA | 0 | -0.071 | -0.023 | 2.750 | -1.315 | -0.310 | 0.771 | -0.521 | -1.254 | 0.004 |
7 | A | 247 | PHE | 0 | 0.020 | 0.018 | 4.663 | -0.483 | -0.356 | -0.001 | -0.015 | -0.112 | 0.000 |
8 | A | 248 | GLN | 0 | 0.056 | 0.035 | 7.630 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 249 | LYS | 1 | 0.891 | 0.931 | 4.419 | -2.872 | -2.746 | -0.001 | -0.005 | -0.119 | 0.000 |
10 | A | 250 | SER | 0 | 0.000 | -0.009 | 6.818 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 251 | ILE | 0 | 0.028 | 0.013 | 9.058 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 252 | ARG | 1 | 0.732 | 0.838 | 11.553 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 253 | GLY | 0 | -0.049 | -0.013 | 11.693 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 254 | SER | 0 | -0.026 | -0.017 | 12.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 255 | ASP | -1 | -0.917 | -0.952 | 10.536 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 256 | VAL | 0 | 0.060 | 0.004 | 11.583 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 257 | ASP | -1 | -0.895 | -0.943 | 12.511 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 258 | ALA | 0 | -0.034 | -0.012 | 7.167 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 259 | ALA | 0 | 0.005 | -0.012 | 7.908 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 260 | LEU | 0 | 0.015 | -0.005 | 10.001 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 261 | HIS | 0 | 0.002 | 0.027 | 5.664 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 262 | TYR | 0 | -0.001 | -0.015 | 2.012 | -10.790 | -9.555 | 4.229 | -2.250 | -3.214 | -0.021 |
23 | A | 263 | LEU | 0 | 0.003 | 0.021 | 7.567 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 264 | ALA | 0 | -0.007 | -0.001 | 11.209 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 265 | ARG | 1 | 0.931 | 0.958 | 3.967 | -1.253 | -1.003 | -0.001 | -0.055 | -0.194 | 0.000 |
26 | A | 266 | LEU | 0 | -0.048 | -0.023 | 9.074 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 267 | VAL | 0 | -0.017 | -0.022 | 11.400 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 268 | GLU | -1 | -0.962 | -0.971 | 12.114 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 269 | ALA | 0 | -0.056 | -0.029 | 11.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 270 | GLY | 0 | -0.003 | 0.001 | 13.699 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 271 | ASP | -1 | -0.853 | -0.897 | 13.633 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 272 | LEU | 0 | 0.020 | -0.007 | 15.454 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 273 | ALA | 0 | 0.017 | 0.012 | 18.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 274 | SER | 0 | -0.070 | -0.070 | 13.330 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 275 | ILE | 0 | 0.031 | 0.022 | 13.052 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 276 | CYS | 0 | 0.010 | 0.014 | 14.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 277 | ARG | 1 | 0.948 | 0.966 | 16.473 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 278 | ARG | 1 | 0.885 | 0.937 | 10.665 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 279 | LEU | 0 | 0.042 | 0.025 | 14.877 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 280 | MET | 0 | 0.008 | 0.010 | 17.095 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 281 | VAL | 0 | -0.059 | -0.024 | 15.611 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 282 | ILE | 0 | 0.028 | 0.024 | 13.020 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 283 | GLY | 0 | 0.015 | 0.013 | 17.077 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 284 | TYR | 0 | -0.047 | -0.051 | 20.554 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 285 | GLU | -1 | -0.939 | -0.948 | 16.265 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 286 | ASP | -1 | -0.801 | -0.884 | 15.767 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 287 | ILE | 0 | 0.020 | 0.034 | 19.103 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 288 | GLY | 0 | -0.038 | -0.031 | 22.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 289 | LEU | 0 | -0.069 | -0.030 | 23.161 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 290 | GLY | 0 | -0.006 | -0.008 | 26.534 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 291 | ASN | 0 | -0.017 | -0.004 | 25.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 292 | PRO | 0 | 0.067 | 0.028 | 26.309 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 293 | ALA | 0 | 0.004 | -0.003 | 28.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 294 | ALA | 0 | 0.031 | 0.014 | 23.893 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 295 | ALA | 0 | 0.019 | 0.012 | 23.865 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 296 | ALA | 0 | -0.012 | -0.007 | 24.948 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 297 | ARG | 1 | 0.850 | 0.899 | 25.108 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 298 | THR | 0 | 0.005 | 0.008 | 20.227 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 299 | VAL | 0 | 0.003 | 0.003 | 23.188 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 300 | ASN | 0 | -0.046 | -0.023 | 25.596 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 301 | ALA | 0 | 0.042 | 0.031 | 22.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 302 | VAL | 0 | 0.045 | 0.015 | 20.735 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 303 | LEU | 0 | 0.004 | 0.004 | 23.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 304 | ALA | 0 | -0.037 | -0.018 | 25.621 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 305 | ALA | 0 | 0.009 | -0.005 | 21.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 306 | GLU | -1 | -0.961 | -0.988 | 23.545 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 307 | LYS | 1 | 0.863 | 0.926 | 25.246 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 308 | LEU | 0 | -0.053 | -0.009 | 25.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 309 | GLY | 0 | 0.042 | 0.033 | 24.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 310 | LEU | 0 | -0.017 | 0.004 | 18.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 311 | PRO | 0 | 0.033 | -0.002 | 21.214 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 312 | GLU | -1 | -0.835 | -0.930 | 21.421 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 313 | ALA | 0 | 0.017 | 0.013 | 21.162 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 314 | ARG | 1 | 0.877 | 0.924 | 17.970 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 315 | ILE | 0 | -0.023 | -0.005 | 19.112 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 316 | PRO | 0 | -0.002 | 0.007 | 21.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 317 | LEU | 0 | -0.007 | -0.009 | 17.045 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 318 | ALA | 0 | 0.007 | -0.008 | 16.662 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 319 | ASP | -1 | -0.907 | -0.952 | 17.722 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 320 | VAL | 0 | -0.003 | -0.004 | 18.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 321 | VAL | 0 | -0.013 | -0.006 | 13.375 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 322 | VAL | 0 | 0.020 | 0.013 | 16.328 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 323 | ASP | -1 | -0.848 | -0.897 | 18.113 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 324 | LEU | 0 | -0.034 | -0.031 | 17.265 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 325 | CYS | 0 | -0.077 | -0.026 | 14.561 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 326 | LEU | 0 | 0.002 | 0.001 | 16.905 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 327 | SER | 0 | 0.013 | 0.026 | 20.317 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 328 | PRO | 0 | -0.067 | -0.025 | 20.482 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |