![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQG61
Calculation Name: 2J9W-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2J9W
Chain ID: A
UniProt ID: Q7T0W4
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 | 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 | 101 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -821040.268575 |
---|---|
FMO2-HF: Nuclear repulsion | 777614.623504 |
FMO2-HF: Total energy | -43425.645071 |
FMO2-MP2: Total energy | -43546.552319 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037204/ligand_interaction/ligand_F037204.png)
Ligand Interaction
![ligand interaction](./Kdata/F037204/ligand_interaction/ligand_interaction_F037204.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:120:HIS)
Summations of interaction energy for
fragment #1(A:120:HIS)
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. |
-3.88 | 1.321 | 0.737 | -2.328 | -3.61 | 0.017 |
Interaction energy analysis for fragmet #1(A:120:HIS)
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 | 122 | MET | 0 | 0.035 | 0.037 | 2.999 | -2.520 | 2.609 | 0.738 | -2.308 | -3.559 | 0.017 |
4 | A | 123 | GLY | 0 | 0.041 | 0.022 | 4.977 | -1.931 | -1.859 | -0.001 | -0.020 | -0.051 | 0.000 |
5 | A | 124 | ASN | 0 | 0.012 | -0.014 | 8.702 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 125 | LEU | 0 | 0.047 | 0.039 | 11.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 126 | ASN | 0 | 0.042 | -0.004 | 7.305 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 127 | ARG | 1 | 0.841 | 0.927 | 6.386 | 1.138 | 1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 128 | CYS | 0 | 0.035 | 0.029 | 9.274 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 129 | ILE | 0 | 0.021 | 0.008 | 11.973 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 130 | ALA | 0 | -0.020 | -0.004 | 9.607 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 131 | ASP | -1 | -0.822 | -0.882 | 11.659 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 132 | ILE | 0 | -0.007 | -0.007 | 13.867 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 133 | VAL | 0 | -0.017 | -0.006 | 15.023 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 134 | SER | 0 | -0.037 | -0.031 | 14.259 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 135 | LEU | 0 | 0.026 | 0.007 | 16.512 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 136 | PHE | 0 | 0.030 | -0.002 | 19.035 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 137 | ILE | 0 | -0.036 | -0.006 | 18.363 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 138 | THR | 0 | 0.012 | 0.011 | 19.949 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 139 | VAL | 0 | -0.010 | 0.000 | 21.939 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 140 | MET | 0 | -0.022 | -0.006 | 24.065 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 141 | ASP | -1 | -0.842 | -0.928 | 23.768 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 142 | LYS | 1 | 0.795 | 0.875 | 24.446 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 143 | LEU | 0 | 0.010 | 0.003 | 27.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 144 | ARG | 1 | 0.781 | 0.883 | 25.723 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 145 | LEU | 0 | -0.070 | -0.030 | 27.249 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 146 | GLU | -1 | -0.879 | -0.924 | 31.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 147 | ILE | 0 | -0.033 | 0.011 | 28.516 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 148 | ARG | 1 | 0.743 | 0.828 | 32.293 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 149 | ALA | 0 | 0.018 | 0.024 | 34.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 150 | MET | 0 | -0.037 | -0.004 | 32.618 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 151 | ASP | -1 | -0.876 | -0.971 | 31.127 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 152 | GLU | -1 | -0.863 | -0.928 | 29.356 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 153 | ILE | 0 | -0.025 | -0.006 | 27.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 154 | GLN | 0 | -0.022 | -0.010 | 27.134 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 155 | PRO | 0 | 0.028 | 0.007 | 24.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 156 | ASP | -1 | -0.833 | -0.898 | 22.124 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 157 | LEU | 0 | 0.028 | 0.015 | 22.241 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 158 | ARG | 1 | 0.824 | 0.900 | 24.267 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 159 | GLU | -1 | -0.804 | -0.904 | 18.070 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 160 | LEU | 0 | -0.022 | 0.002 | 19.592 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 161 | MET | 0 | -0.001 | 0.002 | 20.753 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 162 | GLU | -1 | -0.797 | -0.879 | 20.863 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 163 | THR | 0 | -0.073 | -0.050 | 14.954 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 164 | MET | 0 | 0.002 | -0.003 | 17.604 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 165 | ASN | 0 | -0.052 | -0.027 | 19.995 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 166 | ARG | 1 | 0.767 | 0.883 | 15.051 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 167 | MET | 0 | -0.037 | 0.000 | 16.317 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 168 | SER | 0 | -0.014 | -0.018 | 17.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 169 | HIS | 0 | -0.022 | -0.012 | 16.574 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 170 | LEU | 0 | -0.009 | 0.018 | 19.795 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 171 | PRO | 0 | 0.024 | 0.015 | 22.066 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 172 | PRO | 0 | -0.007 | -0.004 | 25.858 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 173 | ASP | -1 | -0.897 | -0.963 | 27.929 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 174 | PHE | 0 | -0.033 | -0.007 | 22.876 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 175 | GLU | -1 | -0.733 | -0.856 | 27.339 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 176 | GLY | 0 | 0.045 | 0.012 | 24.987 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 177 | ARG | 1 | 0.843 | 0.905 | 22.584 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 178 | GLU | -1 | -0.891 | -0.939 | 26.161 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 179 | LYS | 1 | 0.867 | 0.925 | 29.109 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 180 | VAL | 0 | 0.024 | 0.011 | 24.519 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 181 | SER | 0 | -0.005 | -0.014 | 27.769 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 182 | GLN | 0 | -0.024 | -0.008 | 29.772 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 183 | TRP | 0 | -0.006 | -0.026 | 30.336 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 184 | LEU | 0 | -0.010 | -0.001 | 26.431 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 185 | GLN | 0 | -0.037 | -0.005 | 30.874 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 186 | LYS | 1 | 0.909 | 0.987 | 34.267 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 187 | LEU | 0 | 0.033 | 0.012 | 30.507 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 188 | SER | 0 | -0.093 | -0.059 | 33.996 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 189 | SER | 0 | -0.107 | -0.065 | 35.405 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 190 | MET | 0 | -0.046 | -0.013 | 36.993 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 191 | SER | 0 | -0.027 | -0.033 | 37.514 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 192 | ALA | 0 | -0.057 | -0.033 | 35.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 193 | SER | 0 | 0.037 | 0.000 | 35.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 194 | ASP | -1 | -0.843 | -0.883 | 37.989 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 195 | GLU | -1 | -0.907 | -0.966 | 37.070 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 196 | LEU | 0 | -0.075 | -0.024 | 33.079 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 197 | ASP | -1 | -0.768 | -0.867 | 37.443 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 198 | ASP | -1 | -0.787 | -0.895 | 38.655 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 199 | SER | 0 | -0.056 | -0.025 | 38.786 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 200 | GLN | 0 | -0.062 | -0.061 | 37.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 201 | VAL | 0 | 0.054 | 0.032 | 33.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 202 | ARG | 1 | 0.941 | 0.969 | 34.033 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 203 | GLN | 0 | -0.067 | -0.040 | 35.067 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 204 | MET | 0 | 0.034 | 0.024 | 28.849 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 205 | LEU | 0 | -0.012 | 0.000 | 29.399 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 206 | PHE | 0 | -0.028 | -0.004 | 30.304 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 207 | ASP | -1 | -0.815 | -0.896 | 31.363 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 208 | LEU | 0 | -0.002 | -0.010 | 25.529 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 209 | GLU | -1 | -0.880 | -0.949 | 26.348 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 210 | SER | 0 | -0.068 | -0.040 | 27.545 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 211 | ALA | 0 | -0.020 | -0.004 | 25.962 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 212 | TYR | 0 | 0.032 | 0.016 | 19.359 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 213 | ASN | 0 | -0.039 | -0.039 | 23.069 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 214 | ALA | 0 | -0.038 | -0.008 | 25.376 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 215 | PHE | 0 | 0.015 | 0.004 | 16.407 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 216 | ASN | 0 | 0.016 | -0.006 | 20.400 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 217 | ARG | 1 | 0.869 | 0.939 | 21.887 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 218 | PHE | 0 | -0.003 | 0.003 | 18.593 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 219 | LEU | 0 | -0.042 | -0.020 | 16.152 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 220 | HIS | 0 | -0.145 | -0.063 | 19.346 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |