
FMODB ID: R5MN8
Calculation Name: 1TIG-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TIG
Chain ID: A
UniProt ID: P03000
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 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 | 88 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -621302.347751 |
---|---|
FMO2-HF: Nuclear repulsion | 586286.636772 |
FMO2-HF: Total energy | -35015.710978 |
FMO2-MP2: Total energy | -35117.897655 |
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:83:ILE)
Summations of interaction energy for
fragment #1(A:83:ILE)
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. |
-3.831 | -2.664 | 7.682 | -3.825 | -5.024 | -0.027 |
Interaction energy analysis for fragmet #1(A:83:ILE)
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 | 85 | VAL | 0 | 0.019 | 0.005 | 3.685 | -2.101 | -0.178 | -0.008 | -0.950 | -0.966 | 0.005 |
4 | A | 86 | LYS | 1 | 0.854 | 0.947 | 5.225 | 1.424 | 1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 87 | GLU | -1 | -0.817 | -0.888 | 8.495 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 88 | VAL | 0 | -0.014 | 0.000 | 12.139 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 89 | ARG | 1 | 0.865 | 0.920 | 14.547 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 90 | LEU | 0 | 0.013 | -0.003 | 17.444 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 91 | SER | 0 | 0.006 | -0.001 | 20.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 92 | PRO | 0 | 0.000 | -0.017 | 24.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 93 | THR | 0 | -0.002 | -0.011 | 26.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 94 | ILE | 0 | -0.073 | -0.007 | 22.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 95 | GLU | -1 | -0.858 | -0.920 | 26.689 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 96 | GLU | -1 | -0.732 | -0.832 | 26.448 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 97 | HIS | 0 | 0.025 | 0.006 | 25.667 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 98 | ASP | -1 | -0.786 | -0.896 | 22.755 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 99 | PHE | 0 | 0.000 | -0.002 | 20.932 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 100 | ASN | 0 | 0.027 | 0.000 | 20.717 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 101 | THR | 0 | -0.036 | -0.014 | 20.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 102 | LYS | 1 | 0.774 | 0.873 | 17.558 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 103 | LEU | 0 | 0.018 | 0.023 | 16.104 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 104 | ARG | 1 | 0.941 | 0.974 | 15.853 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 105 | ASN | 0 | -0.043 | -0.037 | 14.148 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 106 | ALA | 0 | 0.022 | 0.010 | 11.696 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 107 | ARG | 1 | 0.892 | 0.916 | 10.895 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 108 | LYS | 1 | 0.934 | 0.982 | 10.813 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 109 | PHE | 0 | -0.042 | -0.051 | 7.514 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 110 | LEU | 0 | 0.056 | 0.036 | 6.684 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 111 | GLU | -1 | -0.871 | -0.949 | 7.638 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 112 | LYS | 1 | 0.728 | 0.878 | 6.594 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 113 | GLY | 0 | 0.094 | 0.062 | 4.703 | 0.349 | 0.424 | -0.001 | -0.018 | -0.055 | 0.000 |
32 | A | 114 | ASP | -1 | -0.826 | -0.902 | 2.057 | -7.473 | -8.430 | 7.683 | -3.057 | -3.669 | -0.032 |
33 | A | 115 | LYS | 1 | 0.865 | 0.902 | 3.270 | 1.959 | 2.085 | 0.008 | 0.200 | -0.334 | 0.000 |
34 | A | 116 | VAL | 0 | -0.040 | -0.022 | 5.453 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 117 | LYS | 1 | 0.938 | 0.991 | 8.874 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 118 | ALA | 0 | -0.003 | 0.003 | 11.698 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 119 | THR | 0 | -0.030 | -0.051 | 14.911 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 120 | ILE | 0 | 0.040 | 0.047 | 17.765 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 121 | ARG | 1 | 0.977 | 0.988 | 20.938 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 122 | PHE | 0 | 0.035 | 0.020 | 23.729 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 123 | LYS | 1 | 0.889 | 0.941 | 25.837 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 124 | GLY | 0 | 0.076 | 0.038 | 30.323 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 125 | ARG | 1 | 0.940 | 0.954 | 32.169 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 126 | ALA | 0 | 0.062 | 0.045 | 33.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 127 | ILE | 0 | 0.046 | 0.007 | 33.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 128 | THR | 0 | 0.033 | 0.021 | 33.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 129 | HIS | 0 | -0.050 | -0.031 | 29.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 130 | LYS | 1 | 0.940 | 0.973 | 26.869 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 131 | GLU | -1 | -0.797 | -0.897 | 27.431 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 132 | ILE | 0 | 0.004 | 0.000 | 27.248 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 133 | GLY | 0 | -0.013 | -0.011 | 24.709 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 134 | GLN | 0 | -0.060 | -0.047 | 23.373 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 135 | ARG | 1 | 0.986 | 0.995 | 23.683 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 136 | VAL | 0 | -0.002 | 0.008 | 21.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 137 | LEU | 0 | -0.025 | -0.024 | 17.913 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 138 | ASP | -1 | -0.808 | -0.909 | 19.413 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 139 | ARG | 1 | 0.838 | 0.898 | 21.341 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 140 | LEU | 0 | -0.041 | -0.028 | 15.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 141 | SER | 0 | 0.042 | -0.001 | 16.458 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 142 | GLU | -1 | -0.986 | -0.980 | 17.422 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 143 | ALA | 0 | -0.022 | -0.009 | 19.120 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 144 | CYS | 0 | -0.066 | -0.035 | 13.828 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 145 | ALA | 0 | 0.048 | 0.034 | 14.888 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 146 | ASP | -1 | -0.802 | -0.852 | 16.871 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 147 | ILE | 0 | -0.013 | 0.000 | 11.779 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 148 | ALA | 0 | -0.007 | 0.000 | 11.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 149 | VAL | 0 | -0.003 | 0.000 | 11.194 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 150 | VAL | 0 | 0.008 | -0.004 | 12.121 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 151 | GLU | -1 | -0.824 | -0.874 | 9.161 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 152 | THR | 0 | -0.064 | -0.045 | 13.062 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 153 | ALA | 0 | 0.060 | 0.026 | 15.423 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 154 | PRO | 0 | -0.015 | -0.007 | 18.371 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 155 | LYS | 1 | 0.907 | 0.972 | 18.207 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 156 | MET | 0 | -0.022 | -0.011 | 21.036 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 157 | ASP | -1 | -0.917 | -0.954 | 19.570 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 158 | GLY | 0 | 0.051 | 0.032 | 22.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 159 | ARG | 1 | 0.800 | 0.886 | 25.560 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 160 | ASN | 0 | -0.010 | -0.024 | 21.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 161 | MET | 0 | 0.008 | 0.020 | 21.523 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 162 | PHE | 0 | -0.007 | -0.021 | 15.175 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 163 | LEU | 0 | 0.064 | 0.046 | 14.716 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 164 | VAL | 0 | -0.021 | -0.022 | 9.742 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 165 | LEU | 0 | 0.005 | 0.012 | 10.706 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 166 | ALA | 0 | 0.025 | 0.006 | 7.312 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 167 | PRO | 0 | 0.019 | 0.022 | 5.049 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 168 | LYS | 1 | 0.827 | 0.890 | 8.213 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 169 | ASN | 0 | -0.039 | -0.012 | 10.217 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 170 | ASP | -1 | -0.929 | -0.955 | 6.179 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |