
FMODB ID: PGQG1
Calculation Name: 2J9W-A-Xray13
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: 2018-03-01
Reference:
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 102 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -816571.269932 |
---|---|
FMO2-HF: Nuclear repulsion | 773126.728616 |
FMO2-HF: Total energy | -43444.541315 |
FMO2-MP2: Total energy | -43565.569521 |
3D Structure
Ligand structure

Ligand Interaction

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. |
-25.407 | -22.018 | 0.856 | -1.315 | -2.931 | 0.007 |
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 | 0.020 | 0.035 | 2.895 | 2.361 | 5.708 | 0.857 | -1.305 | -2.900 | 0.007 |
4 | A | 123 | GLY | 0 | 0.070 | 0.029 | 5.143 | 0.510 | 0.552 | -0.001 | -0.010 | -0.031 | 0.000 |
5 | A | 124 | ASN | 0 | 0.038 | 0.006 | 8.894 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 125 | LEU | 0 | 0.053 | 0.036 | 11.487 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 126 | ASN | 0 | 0.019 | -0.006 | 7.942 | 1.753 | 1.753 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 127 | ARG | 1 | 0.868 | 0.936 | 6.092 | 31.420 | 31.420 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 128 | CYS | 0 | 0.035 | 0.028 | 9.534 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 129 | ILE | 0 | 0.020 | 0.014 | 12.572 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 130 | ALA | 0 | -0.032 | -0.011 | 10.113 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 131 | ASP | -1 | -0.884 | -0.949 | 11.927 | -17.887 | -17.887 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 132 | ILE | 0 | -0.026 | -0.009 | 13.921 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 133 | VAL | 0 | -0.023 | -0.010 | 15.418 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 134 | SER | 0 | -0.037 | -0.022 | 14.493 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 135 | LEU | 0 | 0.035 | -0.006 | 16.735 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 136 | PHE | 0 | 0.030 | 0.001 | 19.257 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 137 | ILE | 0 | -0.043 | -0.020 | 18.918 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 138 | THR | 0 | 0.006 | 0.042 | 20.017 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 139 | VAL | 0 | 0.024 | 0.008 | 21.982 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 140 | MET | 0 | -0.044 | -0.026 | 24.204 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 141 | ASP | -1 | -0.870 | -0.945 | 23.554 | -10.385 | -10.385 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 142 | LYS | 1 | 0.845 | 0.908 | 23.921 | 11.130 | 11.130 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 143 | LEU | 0 | 0.006 | 0.000 | 27.821 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 144 | ARG | 1 | 0.846 | 0.919 | 26.042 | 9.944 | 9.944 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 145 | LEU | 0 | -0.084 | -0.032 | 27.406 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 146 | GLU | -1 | -0.973 | -0.982 | 31.434 | -7.358 | -7.358 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 147 | ILE | 0 | -0.004 | 0.022 | 28.564 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 148 | ARG | 1 | 0.824 | 0.880 | 32.459 | 7.464 | 7.464 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 149 | ALA | 0 | 0.071 | 0.060 | 34.067 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 150 | MET | 0 | -0.022 | -0.003 | 32.753 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 151 | ASP | -1 | -0.902 | -0.977 | 31.575 | -8.716 | -8.716 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 152 | GLU | -1 | -0.943 | -0.969 | 29.402 | -8.935 | -8.935 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 153 | ILE | 0 | -0.063 | -0.025 | 28.102 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 154 | GLN | 0 | -0.028 | -0.024 | 27.322 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 155 | PRO | 0 | 0.028 | 0.015 | 25.407 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 156 | ASP | -1 | -0.766 | -0.871 | 22.304 | -11.925 | -11.925 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 157 | LEU | 0 | -0.004 | 0.006 | 22.701 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 158 | ARG | 1 | 0.832 | 0.906 | 24.592 | 10.524 | 10.524 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 159 | GLU | -1 | -0.922 | -0.954 | 19.531 | -13.283 | -13.283 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 160 | LEU | 0 | -0.020 | -0.015 | 20.096 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 161 | MET | 0 | 0.004 | 0.006 | 21.118 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 162 | GLU | -1 | -0.837 | -0.928 | 21.261 | -11.589 | -11.589 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 163 | THR | 0 | -0.084 | -0.027 | 15.866 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 164 | MET | 0 | 0.019 | 0.004 | 18.322 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 165 | ASN | 0 | -0.048 | -0.029 | 20.616 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 166 | ARG | 1 | 0.921 | 0.974 | 15.282 | 15.383 | 15.383 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 167 | MET | 0 | -0.044 | -0.004 | 16.705 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 168 | SER | 0 | 0.013 | -0.005 | 18.374 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 169 | HIS | 0 | -0.041 | -0.027 | 16.506 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 170 | LEU | 0 | -0.027 | 0.006 | 20.579 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 171 | PRO | 0 | 0.039 | 0.022 | 22.804 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 172 | PRO | 0 | 0.000 | -0.018 | 26.527 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 173 | ASP | -1 | -0.932 | -0.962 | 28.523 | -9.227 | -9.227 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 174 | PHE | 0 | -0.046 | -0.019 | 23.764 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 175 | GLU | -1 | -0.826 | -0.931 | 27.948 | -9.153 | -9.153 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 176 | GLY | 0 | 0.025 | 0.000 | 25.907 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 177 | ARG | 1 | 0.908 | 0.949 | 23.807 | 11.175 | 11.175 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 178 | GLU | -1 | -0.958 | -0.956 | 26.722 | -8.412 | -8.412 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 179 | LYS | 1 | 1.003 | 0.999 | 29.402 | 8.841 | 8.841 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 180 | VAL | 0 | 0.001 | 0.000 | 25.084 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 181 | SER | 0 | 0.017 | -0.009 | 28.294 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 182 | GLN | 0 | -0.036 | -0.008 | 30.137 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 183 | TRP | 0 | -0.007 | -0.025 | 30.693 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 184 | LEU | 0 | -0.030 | -0.020 | 26.928 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 185 | GLN | 0 | -0.018 | -0.008 | 31.328 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 186 | LYS | 1 | 0.955 | 1.007 | 34.708 | 7.417 | 7.417 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 187 | LEU | 0 | 0.034 | -0.008 | 31.031 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 188 | SER | 0 | -0.109 | -0.056 | 34.493 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 189 | SER | 0 | -0.104 | -0.054 | 35.737 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 190 | MET | 0 | -0.051 | -0.006 | 37.159 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 191 | SER | 0 | 0.015 | 0.001 | 38.056 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 192 | ALA | 0 | -0.031 | -0.029 | 35.486 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 193 | SER | 0 | 0.040 | 0.009 | 35.924 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 194 | ASP | -1 | -0.879 | -0.913 | 38.551 | -6.929 | -6.929 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 195 | GLU | -1 | -0.940 | -0.980 | 37.343 | -7.417 | -7.417 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 196 | LEU | 0 | -0.065 | -0.029 | 33.398 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 197 | ASP | -1 | -0.796 | -0.908 | 37.789 | -6.852 | -6.852 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 198 | ASP | -1 | -0.827 | -0.916 | 38.993 | -7.102 | -7.102 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 199 | SER | 0 | -0.097 | -0.041 | 39.300 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 200 | GLN | 0 | 0.006 | -0.003 | 37.511 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 201 | VAL | 0 | 0.065 | 0.034 | 33.836 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 202 | ARG | 1 | 0.952 | 0.984 | 34.456 | 7.002 | 7.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 203 | GLN | 0 | -0.057 | -0.023 | 35.470 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 204 | MET | 0 | 0.030 | 0.016 | 29.219 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 205 | LEU | 0 | -0.012 | -0.002 | 29.618 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 206 | PHE | 0 | -0.027 | 0.001 | 30.778 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 207 | ASP | -1 | -0.817 | -0.897 | 31.797 | -8.357 | -8.357 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 208 | LEU | 0 | -0.014 | -0.018 | 26.058 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 209 | GLU | -1 | -0.912 | -0.951 | 26.825 | -9.333 | -9.333 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 210 | SER | 0 | -0.062 | -0.017 | 27.752 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 211 | ALA | 0 | -0.001 | -0.008 | 26.304 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 212 | TYR | 0 | 0.028 | 0.012 | 19.782 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 213 | ASN | 0 | -0.015 | -0.018 | 23.632 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 214 | ALA | 0 | -0.023 | -0.007 | 25.630 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 215 | PHE | 0 | 0.004 | -0.009 | 17.234 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 216 | ASN | 0 | 0.037 | 0.000 | 20.184 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 217 | ARG | 1 | 0.889 | 0.965 | 22.094 | 9.405 | 9.405 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 218 | PHE | 0 | 0.000 | 0.000 | 19.559 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 219 | LEU | 0 | -0.054 | -0.019 | 16.788 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 220 | HIS | 0 | -0.120 | -0.059 | 19.722 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 0 | NME | 0 | -0.028 | -0.006 | 22.433 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |