FMODB ID: Z6Q5N
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 | 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 | 114 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1007644.824164 |
---|---|
FMO2-HF: Nuclear repulsion | 959097.004449 |
FMO2-HF: Total energy | -48547.819715 |
FMO2-MP2: Total energy | -48687.620883 |
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. |
-32.274 | -31.902 | 29.809 | -14.99 | -15.194 | -0.052 |
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 | -0.067 | -0.027 | 2.103 | -10.889 | -5.849 | 3.890 | -4.696 | -4.235 | 0.043 |
4 | A | 44 | VAL | 0 | -0.018 | -0.008 | 2.343 | -9.207 | -6.701 | 2.373 | -2.100 | -2.779 | -0.021 |
5 | A | 45 | ASP | -1 | -0.805 | -0.908 | 4.414 | -0.368 | -0.241 | 0.000 | -0.029 | -0.098 | 0.000 |
6 | A | 46 | PRO | 0 | -0.019 | -0.020 | 7.812 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 47 | ILE | 0 | 0.086 | 0.053 | 9.781 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 48 | ALA | 0 | -0.001 | 0.015 | 8.866 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 49 | VAL | 0 | -0.001 | -0.005 | 6.019 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 50 | CYS | 0 | -0.042 | -0.022 | 9.104 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 51 | HIS | 0 | -0.007 | -0.016 | 12.404 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 52 | GLU | -1 | -0.851 | -0.914 | 10.380 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 53 | LEU | 0 | -0.038 | -0.001 | 9.375 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 54 | TYR | 0 | -0.017 | -0.013 | 12.830 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 55 | ASN | 0 | -0.008 | -0.014 | 15.354 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 56 | THR | 0 | -0.025 | -0.019 | 13.559 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 57 | ILE | 0 | -0.056 | -0.028 | 15.989 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 58 | ARG | 1 | 0.733 | 0.823 | 18.559 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 59 | ASP | -1 | -0.774 | -0.858 | 19.470 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 60 | TYR | 0 | -0.019 | 0.006 | 19.113 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 61 | LYS | 1 | 0.888 | 0.937 | 20.984 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 62 | ASP | -1 | -0.778 | -0.872 | 23.306 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 63 | GLU | -1 | -0.807 | -0.909 | 25.073 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 64 | GLN | 0 | -0.109 | -0.047 | 27.153 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 65 | GLY | 0 | 0.020 | 0.021 | 28.060 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 66 | ARG | 1 | 0.833 | 0.893 | 28.517 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 67 | LEU | 0 | 0.034 | 0.021 | 24.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 68 | LEU | 0 | 0.006 | -0.001 | 23.341 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 69 | CYS | 0 | -0.012 | -0.006 | 22.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 70 | GLU | -1 | -0.882 | -0.946 | 24.881 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 71 | LEU | 0 | -0.072 | -0.034 | 28.300 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 72 | PHE | 0 | -0.028 | -0.016 | 25.341 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 73 | ILE | 0 | 0.025 | 0.017 | 26.884 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 74 | ARG | 1 | 0.912 | 0.945 | 28.286 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 75 | ALA | 0 | 0.019 | 0.030 | 30.316 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 76 | PRO | 0 | 0.027 | 0.016 | 31.889 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 77 | LYS | 1 | 0.964 | 0.993 | 35.446 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 78 | ARG | 1 | 0.959 | 0.964 | 34.681 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 79 | ARG | 1 | 0.915 | 0.955 | 39.004 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 80 | ASN | 0 | -0.065 | -0.041 | 40.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 81 | GLN | 0 | 0.031 | 0.013 | 38.485 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 82 | PRO | 0 | 0.059 | 0.027 | 39.853 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 83 | ASP | -1 | -0.816 | -0.899 | 40.846 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 84 | TYR | 0 | -0.026 | -0.032 | 30.901 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 85 | TYR | 0 | -0.101 | -0.091 | 34.184 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 86 | GLU | -1 | -0.930 | -0.937 | 37.832 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 87 | VAL | 0 | -0.059 | -0.029 | 35.048 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 88 | VAL | 0 | -0.036 | 0.008 | 31.413 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 89 | SER | 0 | 0.025 | 0.005 | 32.644 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 90 | GLN | 0 | -0.017 | -0.012 | 28.643 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 91 | PRO | 0 | -0.008 | 0.013 | 29.192 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 92 | ILE | 0 | -0.001 | 0.001 | 23.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 93 | ASP | -1 | -0.794 | -0.900 | 26.442 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 94 | LEU | 0 | 0.057 | 0.015 | 21.779 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 95 | MET | 0 | -0.070 | -0.022 | 24.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 96 | LYS | 1 | 0.853 | 0.928 | 25.761 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 97 | ILE | 0 | 0.062 | 0.026 | 19.762 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 98 | GLN | 0 | 0.018 | 0.008 | 21.600 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 99 | GLN | 0 | -0.019 | -0.003 | 22.933 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 100 | LYS | 1 | 0.836 | 0.902 | 21.326 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 101 | LEU | 0 | -0.002 | 0.007 | 16.468 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 102 | LYS | 1 | 0.877 | 0.933 | 20.025 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 103 | MET | 0 | -0.109 | -0.034 | 22.555 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 104 | GLU | -1 | -0.930 | -0.960 | 19.158 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 105 | GLU | -1 | -0.889 | -0.957 | 19.275 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 106 | TYR | 0 | -0.116 | -0.095 | 15.414 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 107 | ASP | -1 | -0.864 | -0.936 | 14.195 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 108 | ASP | -1 | -0.763 | -0.880 | 12.792 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 109 | VAL | 0 | 0.026 | 0.002 | 8.191 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 110 | ASN | 0 | -0.109 | -0.067 | 11.627 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 111 | LEU | 0 | 0.043 | 0.033 | 14.207 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 112 | LEU | 0 | 0.008 | 0.023 | 13.343 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 113 | THR | 0 | -0.063 | -0.039 | 13.175 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 114 | ALA | 0 | 0.007 | 0.011 | 15.602 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 115 | ASP | -1 | -0.741 | -0.823 | 18.958 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 116 | PHE | 0 | 0.020 | -0.005 | 16.309 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 117 | GLN | 0 | -0.028 | -0.006 | 19.187 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 118 | LEU | 0 | -0.010 | 0.004 | 20.687 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 119 | LEU | 0 | -0.025 | -0.003 | 22.170 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 120 | PHE | 0 | 0.023 | -0.009 | 19.086 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 121 | ASN | 0 | -0.014 | -0.009 | 24.222 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 122 | ASN | 0 | -0.004 | 0.002 | 26.019 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 123 | ALA | 0 | -0.016 | -0.002 | 27.459 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 124 | LYS | 1 | 0.850 | 0.902 | 25.289 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 125 | SER | 0 | -0.004 | 0.003 | 29.523 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 126 | TYR | 0 | -0.016 | 0.014 | 31.958 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 127 | TYR | 0 | -0.059 | -0.024 | 32.086 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 128 | LYS | 1 | 0.937 | 0.956 | 33.015 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 129 | PRO | 0 | 0.048 | 0.012 | 32.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 130 | ASP | -1 | -0.801 | -0.899 | 32.488 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 131 | SER | 0 | -0.057 | -0.016 | 33.099 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 132 | PRO | 0 | 0.049 | 0.005 | 31.745 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 133 | GLU | -1 | -0.791 | -0.896 | 29.724 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 134 | TYR | 0 | 0.032 | 0.027 | 28.287 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 135 | LYS | 1 | 0.810 | 0.894 | 27.387 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 136 | ALA | 0 | 0.002 | 0.005 | 25.731 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 137 | ALA | 0 | 0.023 | 0.013 | 23.913 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 138 | CYS | 0 | -0.080 | -0.031 | 22.583 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 139 | LYS | 1 | 0.878 | 0.933 | 21.504 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 140 | LEU | 0 | 0.027 | 0.013 | 19.748 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 141 | TRP | 0 | 0.012 | 0.013 | 16.931 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 142 | ASP | -1 | -0.820 | -0.897 | 16.760 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 143 | LEU | 0 | -0.010 | 0.003 | 15.433 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 144 | TYR | 0 | 0.023 | 0.000 | 13.072 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 145 | LEU | 0 | -0.018 | -0.005 | 12.163 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 146 | ARG | 1 | 0.809 | 0.881 | 10.964 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 147 | THR | 0 | 0.003 | -0.003 | 9.927 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 148 | ARG | 1 | 0.916 | 0.948 | 8.057 | 1.185 | 1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 149 | ASN | 0 | -0.030 | -0.026 | 6.358 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 150 | GLU | -1 | -0.881 | -0.917 | 5.299 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 151 | PHE | 0 | 0.022 | 0.003 | 3.941 | 1.034 | 1.728 | 0.006 | -0.278 | -0.423 | -0.001 |
112 | A | 152 | VAL | 0 | -0.039 | -0.017 | 1.940 | -7.371 | -9.576 | 8.633 | -3.482 | -2.947 | -0.031 |
113 | A | 153 | GLN | 0 | -0.089 | -0.016 | 2.685 | -1.318 | -0.063 | 0.663 | -0.502 | -1.416 | -0.001 |
114 | A | 154 | LYS | 1 | 0.983 | 0.989 | 1.795 | -3.593 | -10.638 | 14.244 | -3.903 | -3.296 | -0.041 |