FMODB ID: 6NQVZ
Calculation Name: 3IU5-A-Xray372
Preferred Name: Protein polybromo-1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3IU5
Chain ID: A
ChEMBL ID: CHEMBL1795184
UniProt ID: Q86U86
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 114 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1006586.797015 |
---|---|
FMO2-HF: Nuclear repulsion | 958039.6306 |
FMO2-HF: Total energy | -48547.166415 |
FMO2-MP2: Total energy | -48686.965871 |
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:41:SER)
Summations of interaction energy for
fragment #1(A:41: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. |
-29.815 | -29.316 | 28.821 | -14.576 | -14.744 | -0.049 |
Interaction energy analysis for fragmet #1(A:41: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 | 43 | THR | 0 | -0.072 | -0.031 | 2.134 | -10.721 | -5.444 | 3.370 | -4.523 | -4.124 | 0.041 |
4 | A | 44 | VAL | 0 | -0.015 | -0.005 | 2.276 | -7.817 | -5.360 | 1.883 | -1.848 | -2.492 | -0.016 |
5 | A | 45 | ASP | -1 | -0.826 | -0.914 | 4.408 | -0.405 | -0.283 | 0.000 | -0.027 | -0.094 | 0.000 |
6 | A | 46 | PRO | 0 | -0.008 | -0.019 | 7.811 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 47 | ILE | 0 | 0.097 | 0.067 | 9.791 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 48 | ALA | 0 | -0.007 | 0.004 | 8.840 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 49 | VAL | 0 | 0.008 | 0.000 | 6.030 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 50 | CYS | 0 | -0.026 | -0.013 | 9.109 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 51 | HIS | 0 | -0.013 | -0.013 | 12.407 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 52 | GLU | -1 | -0.909 | -0.940 | 10.086 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 53 | LEU | 0 | -0.033 | -0.008 | 9.492 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 54 | TYR | 0 | -0.015 | -0.010 | 12.834 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 55 | ASN | 0 | 0.009 | -0.012 | 15.597 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 56 | THR | 0 | -0.013 | -0.006 | 13.562 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 57 | ILE | 0 | -0.050 | -0.025 | 15.994 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 58 | ARG | 1 | 0.761 | 0.849 | 18.562 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 59 | ASP | -1 | -0.766 | -0.866 | 19.435 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 60 | TYR | 0 | -0.033 | 0.000 | 18.790 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 61 | LYS | 1 | 0.942 | 0.965 | 20.989 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 62 | ASP | -1 | -0.776 | -0.876 | 23.311 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 63 | GLU | -1 | -0.922 | -0.981 | 25.100 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 64 | GLN | 0 | -0.093 | -0.038 | 27.157 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 65 | GLY | 0 | -0.011 | 0.003 | 28.065 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 66 | ARG | 1 | 0.837 | 0.900 | 28.517 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 67 | LEU | 0 | 0.043 | 0.024 | 24.279 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 68 | LEU | 0 | -0.016 | -0.014 | 23.335 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 69 | CYS | 0 | -0.010 | 0.001 | 22.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 70 | GLU | -1 | -0.901 | -0.953 | 24.884 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 71 | LEU | 0 | -0.071 | -0.029 | 28.294 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 72 | PHE | 0 | -0.029 | -0.021 | 25.336 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 73 | ILE | 0 | 0.033 | 0.021 | 26.885 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 74 | ARG | 1 | 0.911 | 0.944 | 28.288 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 75 | ALA | 0 | 0.018 | 0.028 | 30.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 76 | PRO | 0 | 0.024 | 0.017 | 31.889 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 77 | LYS | 1 | 0.942 | 0.984 | 35.445 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 78 | ARG | 1 | 0.975 | 0.980 | 34.671 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 79 | ARG | 1 | 0.910 | 0.953 | 39.003 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 80 | ASN | 0 | -0.024 | -0.012 | 40.837 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 81 | GLN | 0 | 0.020 | 0.008 | 38.350 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 82 | PRO | 0 | 0.064 | 0.024 | 39.851 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 83 | ASP | -1 | -0.796 | -0.882 | 41.172 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 84 | TYR | 0 | -0.061 | -0.046 | 30.919 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 85 | TYR | 0 | -0.117 | -0.108 | 34.155 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 86 | GLU | -1 | -0.937 | -0.940 | 37.829 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 87 | VAL | 0 | -0.047 | -0.020 | 34.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 88 | VAL | 0 | -0.035 | 0.003 | 31.358 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 89 | SER | 0 | 0.022 | 0.001 | 32.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 90 | GLN | 0 | -0.013 | -0.011 | 28.630 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 91 | PRO | 0 | -0.019 | 0.007 | 29.189 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 92 | ILE | 0 | 0.001 | -0.001 | 23.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 93 | ASP | -1 | -0.777 | -0.898 | 26.437 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 94 | LEU | 0 | 0.053 | 0.013 | 21.745 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 95 | MET | 0 | -0.071 | -0.019 | 24.485 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 96 | LYS | 1 | 0.847 | 0.929 | 25.535 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 97 | ILE | 0 | 0.063 | 0.027 | 19.830 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 98 | GLN | 0 | 0.007 | 0.006 | 21.603 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 99 | GLN | 0 | -0.012 | -0.003 | 22.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 100 | LYS | 1 | 0.835 | 0.906 | 21.575 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 101 | LEU | 0 | 0.007 | 0.013 | 16.496 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 102 | LYS | 1 | 0.905 | 0.943 | 20.040 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 103 | MET | 0 | -0.112 | -0.036 | 22.572 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 104 | GLU | -1 | -0.931 | -0.963 | 19.172 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 105 | GLU | -1 | -0.912 | -0.963 | 19.283 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 106 | TYR | 0 | -0.126 | -0.099 | 15.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 107 | ASP | -1 | -0.877 | -0.944 | 14.171 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 108 | ASP | -1 | -0.794 | -0.898 | 12.816 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 109 | VAL | 0 | 0.024 | -0.007 | 8.197 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 110 | ASN | 0 | -0.082 | -0.052 | 11.624 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 111 | LEU | 0 | 0.031 | 0.027 | 14.202 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 112 | LEU | 0 | 0.015 | 0.025 | 13.411 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 113 | THR | 0 | -0.046 | -0.024 | 13.043 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 114 | ALA | 0 | -0.001 | 0.009 | 15.598 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 115 | ASP | -1 | -0.734 | -0.832 | 18.958 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 116 | PHE | 0 | 0.013 | -0.008 | 16.425 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 117 | GLN | 0 | -0.025 | -0.007 | 19.236 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 118 | LEU | 0 | -0.008 | 0.006 | 20.682 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 119 | LEU | 0 | -0.032 | -0.003 | 22.248 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 120 | PHE | 0 | 0.019 | -0.010 | 19.184 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 121 | ASN | 0 | -0.010 | -0.010 | 24.219 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 122 | ASN | 0 | -0.017 | -0.009 | 26.015 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 123 | ALA | 0 | -0.027 | -0.004 | 27.491 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 124 | LYS | 1 | 0.897 | 0.934 | 24.601 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 125 | SER | 0 | -0.014 | 0.003 | 29.519 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 126 | TYR | 0 | -0.018 | 0.009 | 31.953 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 127 | TYR | 0 | -0.023 | -0.003 | 31.847 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 128 | LYS | 1 | 1.007 | 0.990 | 33.012 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 129 | PRO | 0 | 0.038 | -0.001 | 31.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 130 | ASP | -1 | -0.887 | -0.941 | 32.485 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 131 | SER | 0 | -0.087 | -0.042 | 33.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 132 | PRO | 0 | 0.040 | 0.001 | 31.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 133 | GLU | -1 | -0.823 | -0.917 | 29.733 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 134 | TYR | 0 | 0.009 | 0.018 | 28.286 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 135 | LYS | 1 | 0.936 | 0.968 | 27.385 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 136 | ALA | 0 | 0.002 | 0.007 | 25.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 137 | ALA | 0 | 0.028 | 0.012 | 23.912 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 138 | CYS | 0 | -0.097 | -0.045 | 22.581 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 139 | LYS | 1 | 0.949 | 0.988 | 21.502 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 140 | LEU | 0 | 0.026 | 0.008 | 19.740 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 141 | TRP | 0 | 0.013 | 0.015 | 17.183 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 142 | ASP | -1 | -0.841 | -0.915 | 16.757 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 143 | LEU | 0 | -0.032 | -0.010 | 15.393 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 144 | TYR | 0 | 0.018 | -0.014 | 13.052 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | LEU | 0 | -0.014 | -0.002 | 12.161 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | ARG | 1 | 0.832 | 0.903 | 10.960 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | THR | 0 | 0.003 | 0.003 | 9.928 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | ARG | 1 | 0.918 | 0.947 | 8.058 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | ASN | 0 | -0.025 | -0.021 | 6.355 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | GLU | -1 | -0.879 | -0.923 | 5.301 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | PHE | 0 | 0.022 | 0.001 | 3.937 | 1.032 | 1.721 | 0.006 | -0.277 | -0.418 | -0.001 |
112 | A | 152 | VAL | 0 | -0.043 | -0.020 | 1.944 | -7.093 | -9.270 | 8.567 | -3.461 | -2.929 | -0.031 |
113 | A | 153 | GLN | 0 | -0.090 | -0.009 | 2.622 | -1.409 | -0.139 | 0.691 | -0.528 | -1.433 | -0.001 |
114 | A | 154 | LYS | 1 | 0.990 | 0.994 | 1.795 | -3.158 | -10.297 | 14.304 | -3.912 | -3.254 | -0.041 |