FMODB ID: 5366Z
Calculation Name: 2WVR-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2WVR
Chain ID: B
UniProt ID: Q9H211
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 | OptHSide |
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 | 74 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -356248.872331 |
---|---|
FMO2-HF: Nuclear repulsion | 324962.971347 |
FMO2-HF: Total energy | -31285.900983 |
FMO2-MP2: Total energy | -31377.520098 |
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(B:86:PHE)
Summations of interaction energy for
fragment #1(B:86:PHE)
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. |
-5.287 | -1.391 | 2.934 | -2.657 | -4.173 | 0.005 |
Interaction energy analysis for fragmet #1(B:86:PHE)
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 | B | 88 | LEU | 0 | -0.018 | -0.013 | 3.116 | -3.880 | 0.260 | 0.014 | -2.007 | -2.146 | 0.004 |
4 | B | 89 | MET | 0 | -0.030 | -0.001 | 1.892 | -0.649 | -1.044 | 2.921 | -0.643 | -1.883 | 0.001 |
5 | B | 90 | ILE | 0 | -0.020 | 0.000 | 4.961 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 91 | LYS | 1 | 0.850 | 0.914 | 7.724 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 92 | GLU | -1 | -0.812 | -0.885 | 11.094 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 93 | ASN | 0 | -0.076 | -0.057 | 11.208 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 94 | PRO | 0 | 0.036 | 0.032 | 7.292 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 95 | SER | 0 | -0.041 | -0.044 | 4.532 | -0.346 | -0.195 | -0.001 | -0.007 | -0.144 | 0.000 |
11 | B | 96 | SER | 0 | 0.008 | -0.002 | 6.579 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 97 | GLN | 0 | -0.005 | -0.041 | 6.085 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 98 | TYR | 0 | 0.089 | 0.066 | 6.183 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 99 | TRP | 0 | 0.044 | 0.016 | 7.608 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 100 | LYS | 1 | 0.936 | 0.981 | 10.591 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 101 | GLU | -1 | -0.938 | -0.959 | 9.156 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 102 | VAL | 0 | -0.013 | -0.018 | 10.989 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 103 | ALA | 0 | -0.026 | -0.014 | 13.266 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 104 | GLU | -1 | -0.733 | -0.809 | 14.931 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 105 | LYS | 1 | 0.944 | 0.963 | 14.216 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 106 | ARG | 1 | 0.943 | 0.972 | 16.680 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 107 | ARG | 1 | 0.893 | 0.929 | 19.215 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 108 | LYS | 1 | 0.858 | 0.904 | 17.448 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 109 | ALA | 0 | 0.021 | 0.010 | 21.078 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 110 | LEU | 0 | 0.005 | -0.007 | 22.858 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 111 | TYR | 0 | -0.003 | 0.005 | 24.980 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 112 | GLU | -1 | -0.823 | -0.909 | 24.954 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 113 | ALA | 0 | -0.014 | 0.006 | 27.019 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 114 | LEU | 0 | 0.010 | -0.008 | 28.699 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 115 | LYS | 1 | 0.812 | 0.903 | 28.435 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 116 | GLU | -1 | -0.796 | -0.890 | 30.672 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 117 | ASN | 0 | 0.000 | -0.003 | 31.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 118 | GLU | -1 | -0.890 | -0.923 | 35.087 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 119 | LYS | 1 | 0.799 | 0.894 | 34.416 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 120 | LEU | 0 | 0.012 | 0.001 | 35.252 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 121 | HIS | 0 | -0.026 | -0.015 | 38.072 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 122 | LYS | 1 | 0.897 | 0.941 | 40.116 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 123 | GLU | -1 | -0.857 | -0.909 | 39.382 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 124 | ILE | 0 | -0.028 | -0.032 | 40.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 125 | GLU | -1 | -0.872 | -0.920 | 44.058 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 126 | GLN | 0 | -0.034 | -0.016 | 45.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 127 | LYS | 1 | 0.836 | 0.889 | 42.161 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 128 | ASP | -1 | -0.869 | -0.932 | 48.106 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 129 | ASN | 0 | -0.093 | -0.056 | 50.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 130 | GLU | -1 | -0.873 | -0.906 | 50.542 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 131 | ILE | 0 | -0.014 | -0.014 | 49.594 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 132 | ALA | 0 | -0.036 | -0.015 | 53.325 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 133 | ARG | 1 | 0.868 | 0.912 | 53.282 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 134 | LEU | 0 | 0.043 | 0.025 | 54.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 135 | LYS | 1 | 0.910 | 0.957 | 56.262 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 136 | LYS | 1 | 0.781 | 0.886 | 58.956 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 137 | GLU | -1 | -0.787 | -0.904 | 60.397 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 138 | ASN | 0 | -0.035 | -0.017 | 59.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 139 | LYS | 1 | 0.826 | 0.895 | 62.966 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 140 | GLU | -1 | -0.831 | -0.906 | 65.337 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 141 | LEU | 0 | -0.008 | -0.003 | 64.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 142 | ALA | 0 | -0.013 | -0.002 | 66.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 143 | GLU | -1 | -0.825 | -0.888 | 68.703 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 144 | VAL | 0 | -0.048 | -0.041 | 70.637 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 145 | ALA | 0 | -0.084 | -0.041 | 69.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 146 | GLU | -1 | -0.966 | -0.979 | 71.981 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 147 | HIS | 0 | -0.028 | -0.014 | 74.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 148 | VAL | 0 | 0.016 | -0.002 | 74.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 149 | GLN | 0 | -0.013 | 0.010 | 77.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 150 | TYR | 0 | 0.040 | 0.008 | 79.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 151 | MET | 0 | -0.040 | -0.022 | 78.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 152 | ALA | 0 | -0.011 | -0.012 | 80.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 153 | GLU | -1 | -0.840 | -0.900 | 82.036 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 154 | LEU | 0 | -0.070 | -0.026 | 84.826 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 155 | ILE | 0 | -0.012 | -0.024 | 82.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 156 | GLU | -1 | -0.942 | -0.966 | 86.225 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 157 | ARG | 1 | 0.901 | 0.952 | 87.922 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 158 | LEU | 0 | -0.087 | -0.040 | 88.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 159 | ASN | 0 | -0.037 | 0.004 | 89.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |