![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39KLL
Calculation Name: 1B6W-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1B6W
Chain ID: A
UniProt ID: P19267
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 | 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 | 68 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -345506.279813 |
---|---|
FMO2-HF: Nuclear repulsion | 319215.956904 |
FMO2-HF: Total energy | -26290.322909 |
FMO2-MP2: Total energy | -26367.20308 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026643/ligand_interaction/ligand_F026643.png)
Ligand Interaction
![ligand interaction](./Kdata/F026643/ligand_interaction/ligand_interaction_F026643.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:1:MED)
Summations of interaction energy for
fragment #1(A:1:MED)
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. |
-21.293 | -11.977 | 9.2 | -6.62 | -11.897 | -0.035 |
Interaction energy analysis for fragmet #1(A:1:MED)
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 | 3 | LEU | 0 | -0.083 | -0.034 | 2.881 | 0.882 | 3.657 | 0.097 | -1.173 | -1.699 | 0.001 |
4 | A | 4 | PRO | 0 | 0.010 | 0.016 | 3.023 | -3.287 | -2.020 | 0.238 | -0.711 | -0.794 | -0.007 |
5 | A | 5 | ILE | 0 | 0.091 | 0.014 | 2.231 | 0.684 | 0.292 | 2.136 | -0.335 | -1.410 | 0.003 |
6 | A | 6 | ALA | 0 | -0.027 | -0.016 | 5.605 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PRO | 0 | -0.037 | -0.033 | 7.838 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | 0.083 | 0.053 | 5.393 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | -0.033 | -0.019 | 8.356 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.930 | 0.957 | 10.648 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | 0.076 | 0.053 | 10.214 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ILE | 0 | -0.015 | -0.007 | 9.811 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.809 | 0.908 | 13.959 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.902 | -0.932 | 16.390 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ALA | 0 | -0.068 | -0.025 | 17.199 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | 0.029 | 0.011 | 18.893 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | -0.053 | -0.012 | 16.662 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.881 | -0.939 | 18.686 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.894 | 0.929 | 17.775 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.007 | -0.014 | 11.375 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | 0.014 | 0.021 | 12.457 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.873 | -0.966 | 9.028 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASP | -1 | -0.880 | -0.948 | 7.542 | 1.517 | 1.517 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.017 | 0.029 | 7.811 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.917 | 0.957 | 6.700 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | 0.014 | -0.002 | 3.110 | -0.850 | -0.266 | 0.065 | -0.131 | -0.519 | 0.000 |
27 | A | 27 | THR | 0 | -0.004 | 0.000 | 3.423 | 0.203 | 1.028 | 0.028 | -0.413 | -0.440 | -0.003 |
28 | A | 28 | LEU | 0 | 0.000 | 0.011 | 6.108 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.007 | -0.012 | 2.321 | -0.047 | -0.489 | 2.122 | -0.473 | -1.207 | 0.000 |
30 | A | 30 | LYS | 1 | 0.983 | 0.981 | 2.908 | -9.157 | -8.102 | 2.395 | -0.800 | -2.650 | 0.002 |
31 | A | 31 | ILE | 0 | 0.045 | 0.037 | 4.504 | -1.029 | -0.981 | 0.015 | 0.088 | -0.151 | 0.000 |
32 | A | 32 | LEU | 0 | -0.034 | -0.027 | 6.968 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.802 | -0.881 | 2.583 | -14.279 | -10.857 | 2.104 | -2.639 | -2.887 | -0.031 |
34 | A | 34 | GLU | -1 | -0.975 | -0.997 | 5.750 | 2.327 | 2.327 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | 0.024 | 0.013 | 7.788 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.005 | -0.005 | 9.218 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.911 | 0.957 | 3.705 | -1.589 | -1.415 | 0.000 | -0.033 | -0.140 | 0.000 |
38 | A | 38 | ASP | -1 | -0.890 | -0.933 | 9.889 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.032 | -0.011 | 12.982 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | -0.001 | -0.006 | 12.296 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | -0.032 | -0.014 | 13.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.904 | -0.961 | 15.369 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.025 | 0.002 | 17.450 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ILE | 0 | -0.014 | -0.007 | 14.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.894 | 0.943 | 19.056 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.011 | -0.002 | 21.797 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ALA | 0 | 0.025 | 0.016 | 22.073 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ARG | 1 | 0.916 | 0.962 | 22.280 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | HIS | 0 | -0.042 | -0.015 | 24.993 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.010 | 0.008 | 27.125 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | -0.005 | 0.003 | 28.508 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.736 | 0.837 | 23.872 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.984 | 0.973 | 22.918 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | THR | 0 | -0.008 | 0.004 | 21.323 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ILE | 0 | 0.023 | 0.023 | 17.281 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.931 | 0.958 | 20.373 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.052 | 0.009 | 21.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.899 | -0.951 | 22.224 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.726 | -0.825 | 21.018 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | 0.018 | 0.003 | 16.171 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.924 | -0.957 | 19.430 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.050 | -0.029 | 22.103 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.032 | 0.005 | 18.616 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.002 | -0.001 | 17.473 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ARG | 1 | 0.929 | 0.966 | 19.784 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.838 | 0.930 | 22.150 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | PHE | 0 | 0.036 | 0.038 | 15.981 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.933 | 0.971 | 20.882 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |