FMODB ID: 669LZ
Calculation Name: 3FC7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FC7
Chain ID: A
UniProt ID: Q5V4P0
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 100 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -685587.227938 |
---|---|
FMO2-HF: Nuclear repulsion | 648144.668705 |
FMO2-HF: Total energy | -37442.559232 |
FMO2-MP2: Total energy | -37552.018598 |
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:142:SER)
Summations of interaction energy for
fragment #1(A:142:SER)
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. |
1.035 | 2.661 | 0.04 | -0.573 | -1.094 | -0.001 |
Interaction energy analysis for fragmet #1(A:142:SER)
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 | 144 | SER | 0 | -0.078 | -0.034 | 2.878 | 0.684 | 2.039 | 0.039 | -0.513 | -0.881 | -0.001 |
4 | A | 145 | PRO | 0 | 0.021 | 0.011 | 4.053 | 0.333 | 0.604 | 0.001 | -0.060 | -0.213 | 0.000 |
5 | A | 146 | ASP | -1 | -0.911 | -0.957 | 6.058 | 1.302 | 1.302 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 147 | GLY | 0 | -0.015 | -0.012 | 7.301 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 148 | ILE | 0 | -0.048 | -0.030 | 10.292 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 149 | VAL | 0 | 0.051 | 0.011 | 13.504 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 150 | HIS | 0 | -0.038 | -0.003 | 16.943 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 151 | LEU | 0 | 0.018 | 0.012 | 19.392 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 152 | THR | 0 | 0.030 | 0.033 | 22.606 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 153 | THR | 0 | 0.022 | 0.000 | 25.447 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 154 | ASN | 0 | -0.042 | -0.021 | 27.285 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 155 | GLY | 0 | 0.027 | 0.003 | 25.050 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 156 | THR | 0 | 0.001 | 0.001 | 24.811 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 157 | ILE | 0 | -0.014 | -0.009 | 20.816 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 158 | LEU | 0 | -0.013 | -0.006 | 23.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 159 | SER | 0 | -0.015 | -0.028 | 19.837 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 160 | VAL | 0 | -0.008 | -0.001 | 15.843 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 161 | ASN | 0 | 0.011 | 0.035 | 11.525 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 162 | PRO | 0 | 0.078 | 0.018 | 12.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 163 | SER | 0 | 0.010 | 0.017 | 7.881 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 164 | MET | 0 | -0.039 | -0.020 | 10.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 165 | ALA | 0 | 0.018 | 0.018 | 12.715 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 166 | GLY | 0 | 0.042 | 0.015 | 12.601 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 167 | ARG | 1 | 0.821 | 0.908 | 8.798 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 168 | LEU | 0 | -0.039 | -0.038 | 12.128 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 169 | GLY | 0 | -0.033 | 0.020 | 15.101 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 170 | ALA | 0 | -0.028 | -0.014 | 16.809 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 171 | ASP | -1 | -0.842 | -0.929 | 17.680 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 172 | PRO | 0 | 0.009 | -0.034 | 17.938 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 173 | ASP | -1 | -0.894 | -0.930 | 20.448 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 174 | THR | 0 | -0.085 | -0.043 | 23.167 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 175 | LEU | 0 | -0.036 | -0.006 | 18.073 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 176 | VAL | 0 | -0.018 | -0.005 | 22.387 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 177 | GLY | 0 | 0.002 | 0.008 | 24.152 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 178 | GLN | 0 | -0.042 | -0.017 | 24.705 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 179 | GLN | 0 | -0.015 | -0.003 | 25.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 180 | LEU | 0 | 0.059 | 0.016 | 18.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 181 | SER | 0 | -0.015 | -0.021 | 22.019 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 182 | ALA | 0 | -0.089 | -0.040 | 24.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 183 | VAL | 0 | 0.007 | 0.001 | 19.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 184 | MET | 0 | -0.048 | -0.009 | 17.877 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 185 | ASP | -1 | -0.876 | -0.942 | 19.801 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 186 | SER | 0 | 0.020 | -0.006 | 21.683 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 187 | GLU | -1 | -0.944 | -0.962 | 24.187 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 188 | ALA | 0 | 0.081 | 0.039 | 19.178 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 189 | ALA | 0 | -0.039 | -0.023 | 20.780 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 190 | ASN | 0 | 0.004 | -0.008 | 21.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 191 | GLN | 0 | 0.028 | 0.016 | 22.280 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 192 | ARG | 1 | 0.792 | 0.873 | 13.774 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 193 | LEU | 0 | -0.011 | -0.016 | 20.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 194 | GLU | -1 | -0.931 | -0.957 | 23.490 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 195 | ALA | 0 | -0.017 | -0.004 | 20.936 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 196 | GLY | 0 | 0.002 | -0.017 | 22.357 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 197 | LYS | 1 | 0.899 | 0.968 | 22.962 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 198 | SER | 0 | 0.071 | 0.037 | 25.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 199 | ALA | 0 | -0.052 | -0.027 | 22.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 200 | VAL | 0 | -0.030 | -0.016 | 24.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 201 | GLU | -1 | -0.986 | -0.977 | 27.054 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 202 | ASN | 0 | -0.080 | -0.041 | 28.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 203 | GLY | 0 | -0.003 | 0.016 | 28.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 204 | THR | 0 | -0.068 | -0.043 | 24.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 205 | ALA | 0 | -0.013 | -0.010 | 19.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 206 | THR | 0 | -0.022 | 0.005 | 19.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 207 | ARG | 1 | 0.887 | 0.904 | 13.883 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 208 | SER | 0 | 0.043 | 0.040 | 16.474 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 209 | GLU | -1 | -0.819 | -0.899 | 13.800 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 210 | ASP | -1 | -0.795 | -0.861 | 15.017 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 211 | ALA | 0 | 0.017 | 0.008 | 14.726 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 212 | VAL | 0 | 0.033 | 0.020 | 14.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 213 | GLY | 0 | 0.003 | 0.010 | 14.572 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 214 | GLY | 0 | -0.038 | -0.035 | 14.690 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 215 | ARG | 1 | 0.848 | 0.922 | 7.786 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 216 | HIS | 0 | 0.033 | 0.021 | 10.486 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 217 | TYR | 0 | 0.002 | 0.001 | 9.371 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 218 | HIS | 0 | -0.006 | 0.010 | 10.206 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 219 | ASN | 0 | -0.044 | -0.016 | 11.128 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 220 | GLN | 0 | 0.002 | -0.003 | 13.146 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 221 | TYR | 0 | 0.011 | -0.004 | 15.557 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 222 | ILE | 0 | -0.033 | -0.027 | 16.210 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 223 | PRO | 0 | 0.065 | 0.037 | 20.256 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 224 | VAL | 0 | -0.040 | -0.015 | 22.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 225 | ASP | -1 | -0.930 | -0.983 | 24.547 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 226 | SER | 0 | -0.012 | -0.019 | 27.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 227 | HIS | 0 | 0.043 | 0.035 | 28.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 228 | ARG | 1 | 0.939 | 0.969 | 30.365 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 229 | LYS | 1 | 0.923 | 0.977 | 26.498 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 230 | SER | 0 | 0.068 | 0.037 | 29.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 231 | ASP | -1 | -0.945 | -0.960 | 28.764 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 232 | THR | 0 | -0.032 | -0.044 | 24.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 233 | PHE | 0 | 0.034 | 0.013 | 19.949 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 234 | GLN | 0 | -0.022 | -0.008 | 17.247 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 235 | LEU | 0 | 0.001 | 0.013 | 14.594 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 236 | VAL | 0 | -0.019 | -0.010 | 10.810 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 237 | SER | 0 | -0.015 | -0.025 | 10.918 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 238 | ARG | 1 | 0.974 | 0.996 | 6.099 | -1.207 | -1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 239 | ASP | -1 | -0.783 | -0.857 | 5.563 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 240 | ILE | 0 | -0.040 | -0.027 | 5.499 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 241 | THR | 0 | -0.053 | -0.052 | 6.503 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |