
FMODB ID: 98RG2
Calculation Name: 2FQM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FQM
Chain ID: A
UniProt ID: P04880
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.
Apendix: None
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 | 65 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -321650.685512 |
---|---|
FMO2-HF: Nuclear repulsion | 295821.977611 |
FMO2-HF: Total energy | -25828.707901 |
FMO2-MP2: Total energy | -25903.925905 |
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:107:ASP)
Summations of interaction energy for
fragment #1(A:107:ASP)
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. |
2.777 | 4.423 | -0.011 | -0.837 | -0.798 | 0.005 |
Interaction energy analysis for fragmet #1(A:107:ASP)
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 | 109 | LYS | 1 | 0.921 | 0.958 | 3.844 | -31.689 | -30.043 | -0.011 | -0.837 | -0.798 | 0.005 |
4 | A | 110 | GLN | 0 | -0.007 | 0.011 | 6.083 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 111 | PRO | 0 | -0.039 | -0.031 | 8.863 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 112 | GLU | -1 | -0.879 | -0.944 | 9.851 | 23.761 | 23.761 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 113 | LEU | 0 | -0.052 | -0.034 | 13.164 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 114 | GLU | -1 | -0.859 | -0.930 | 14.516 | 18.136 | 18.136 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 115 | SER | 0 | -0.052 | -0.046 | 17.776 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 116 | ASP | -1 | -0.932 | -0.946 | 21.309 | 12.389 | 12.389 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 117 | GLU | -1 | -0.930 | -0.968 | 24.078 | 9.277 | 9.277 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 118 | HIS | 0 | -0.047 | -0.025 | 27.179 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 119 | GLY | 0 | -0.005 | 0.003 | 25.538 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 120 | LYS | 1 | 0.920 | 0.950 | 21.789 | -11.318 | -11.318 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 121 | THR | 0 | 0.027 | 0.015 | 18.062 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 122 | LEU | 0 | -0.014 | -0.001 | 16.258 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 123 | ARG | 1 | 0.906 | 0.967 | 13.003 | -19.229 | -19.229 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 124 | LEU | 0 | -0.008 | -0.013 | 13.301 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 125 | THR | 0 | 0.026 | 0.014 | 7.605 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 126 | LEU | 0 | -0.036 | -0.018 | 10.818 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 127 | PRO | 0 | -0.007 | 0.007 | 8.816 | 2.296 | 2.296 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 128 | GLU | -1 | -0.833 | -0.941 | 5.119 | 34.422 | 34.422 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 129 | GLY | 0 | -0.028 | 0.005 | 7.651 | -1.359 | -1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 130 | LEU | 0 | -0.037 | -0.018 | 9.987 | -2.356 | -2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 131 | SER | 0 | -0.019 | -0.033 | 12.993 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 132 | GLY | 0 | 0.017 | -0.021 | 16.397 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 133 | GLU | -1 | -0.884 | -0.929 | 18.340 | 12.628 | 12.628 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 134 | GLN | 0 | 0.089 | 0.062 | 15.684 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 135 | LYS | 1 | 0.944 | 0.985 | 12.860 | -21.505 | -21.505 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 136 | SER | 0 | -0.037 | 0.003 | 16.542 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 137 | GLN | 0 | 0.082 | 0.007 | 19.725 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 138 | TRP | 0 | 0.005 | 0.008 | 14.583 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 139 | MET | 0 | 0.010 | -0.005 | 17.817 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 140 | LEU | 0 | -0.021 | -0.013 | 19.441 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 141 | THR | 0 | 0.037 | 0.037 | 19.803 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 142 | ILE | 0 | 0.021 | 0.019 | 17.189 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 143 | LYS | 1 | 0.918 | 0.948 | 20.866 | -11.510 | -11.510 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 144 | ALA | 0 | -0.007 | -0.010 | 24.061 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 145 | VAL | 0 | 0.021 | 0.018 | 22.513 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 146 | VAL | 0 | 0.031 | 0.021 | 23.664 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 147 | GLN | 0 | -0.022 | -0.030 | 26.215 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 148 | SER | 0 | 0.004 | -0.003 | 27.835 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 149 | ALA | 0 | 0.035 | 0.010 | 27.808 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 150 | LYS | 1 | 0.869 | 0.951 | 29.889 | -9.504 | -9.504 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 151 | HIS | 0 | -0.075 | -0.025 | 32.494 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 152 | TRP | 0 | -0.053 | -0.035 | 31.477 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 153 | ASN | 0 | 0.072 | 0.043 | 32.229 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 154 | LEU | 0 | 0.028 | -0.021 | 26.637 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 155 | ALA | 0 | -0.012 | 0.013 | 29.383 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 156 | GLU | -1 | -0.943 | -0.965 | 30.420 | 8.471 | 8.471 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 157 | CYS | 0 | -0.142 | -0.056 | 30.441 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 158 | THR | 0 | -0.016 | -0.002 | 29.898 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 159 | PHE | 0 | 0.000 | -0.009 | 20.717 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 160 | GLU | -1 | -0.920 | -0.956 | 25.006 | 10.332 | 10.332 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 161 | ALA | 0 | 0.021 | 0.002 | 21.652 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 162 | SER | 0 | -0.037 | -0.031 | 23.610 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 163 | GLY | 0 | 0.006 | 0.005 | 24.444 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 164 | GLU | -1 | -0.957 | -0.968 | 20.310 | 14.892 | 14.892 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 165 | GLY | 0 | 0.012 | -0.010 | 21.880 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 166 | VAL | 0 | -0.008 | 0.007 | 20.751 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 167 | ILE | 0 | -0.031 | -0.001 | 23.733 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 168 | ILE | 0 | 0.029 | 0.000 | 25.363 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 169 | LYS | 1 | 0.889 | 0.954 | 28.861 | -9.571 | -9.571 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 170 | LYS | 1 | 1.041 | 1.025 | 32.539 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 171 | ARG | 1 | 0.955 | 0.983 | 35.353 | -7.909 | -7.909 | 0.000 | 0.000 | 0.000 | 0.000 |