![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39GLL
Calculation Name: 3EUS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EUS
Chain ID: A
UniProt ID: Q5LU41
Base Structure: X-ray
Registration Date: 2023-06-26
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 | OptAll |
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 | 85 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -588550.510338 |
---|---|
FMO2-HF: Nuclear repulsion | 554453.049379 |
FMO2-HF: Total energy | -34097.46096 |
FMO2-MP2: Total energy | -34195.660585 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027843/ligand_interaction/ligand_F027843.png)
Ligand Interaction
![ligand interaction](./Kdata/F027843/ligand_interaction/ligand_interaction_F027843.png)
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:-1:GLN)
Summations of interaction energy for
fragment #1(A:-1:GLN)
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. |
-29.016 | -26.993 | 15.759 | -7.251 | -10.529 | -0.059 |
Interaction energy analysis for fragmet #1(A:-1:GLN)
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 | 1 | MET | 0 | 0.061 | 0.029 | 3.745 | -2.832 | -1.318 | 0.012 | -0.614 | -0.911 | 0.003 |
4 | A | 2 | THR | 0 | 0.030 | 0.026 | 2.225 | -0.595 | 0.255 | 2.882 | -1.235 | -2.497 | -0.003 |
5 | A | 3 | LYS | 1 | 0.888 | 0.953 | 4.410 | -2.286 | -2.029 | -0.001 | -0.030 | -0.226 | 0.000 |
6 | A | 4 | THR | 0 | 0.050 | 0.016 | 7.400 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | LEU | 0 | -0.057 | -0.009 | 6.929 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ARG | 1 | 0.878 | 0.921 | 5.090 | -1.883 | -1.883 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | THR | 0 | 0.063 | 0.028 | 10.451 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | PRO | 0 | 0.063 | 0.020 | 13.745 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | GLU | -1 | -0.796 | -0.914 | 16.044 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | HIS | 0 | -0.038 | 0.017 | 11.252 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | VAL | 0 | -0.015 | -0.011 | 11.048 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | TYR | 0 | -0.011 | 0.000 | 12.839 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | LEU | 0 | 0.021 | 0.017 | 14.821 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | CYS | 0 | -0.050 | -0.036 | 10.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | GLN | 0 | 0.028 | 0.033 | 12.787 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | ARG | 1 | 0.825 | 0.885 | 14.624 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | LEU | 0 | -0.026 | -0.009 | 13.861 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | ARG | 1 | 0.868 | 0.932 | 9.820 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | GLN | 0 | -0.117 | -0.069 | 14.690 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ALA | 0 | 0.069 | 0.033 | 18.046 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | ARG | 1 | 0.789 | 0.860 | 13.237 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | LEU | 0 | -0.059 | -0.034 | 15.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | ASP | -1 | -0.836 | -0.906 | 19.347 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | ALA | 0 | -0.035 | -0.007 | 22.139 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | GLY | 0 | -0.010 | -0.001 | 22.663 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | LEU | 0 | -0.040 | 0.000 | 19.818 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | THR | 0 | -0.009 | -0.052 | 17.076 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | GLN | 0 | -0.070 | -0.075 | 9.462 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | ALA | 0 | 0.008 | 0.007 | 14.777 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | ASP | -1 | -0.765 | -0.839 | 17.062 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | LEU | 0 | 0.008 | -0.004 | 16.062 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | ALA | 0 | -0.053 | -0.032 | 15.696 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | GLU | -1 | -0.893 | -0.947 | 17.660 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | ARG | 1 | 0.742 | 0.839 | 21.217 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | LEU | 0 | -0.101 | -0.050 | 17.704 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | ASP | -1 | -0.944 | -0.946 | 21.120 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | LYS | 1 | 0.790 | 0.902 | 16.101 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | PRO | 0 | 0.068 | 0.044 | 14.156 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | GLN | 0 | 0.097 | 0.021 | 12.230 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | SER | 0 | -0.043 | -0.028 | 9.871 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | PHE | 0 | -0.003 | -0.008 | 9.439 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | VAL | 0 | 0.060 | 0.035 | 10.840 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ALA | 0 | 0.017 | 0.012 | 7.636 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | LYS | 1 | 0.882 | 0.925 | 4.267 | 4.450 | 4.585 | -0.001 | -0.007 | -0.126 | 0.000 |
47 | A | 45 | VAL | 0 | 0.011 | 0.015 | 6.920 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | GLU | -1 | -0.749 | -0.837 | 9.068 | -1.622 | -1.622 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | THR | 0 | -0.053 | -0.045 | 3.235 | 1.775 | 2.335 | 0.004 | -0.192 | -0.372 | 0.000 |
50 | A | 48 | ARG | 1 | 0.877 | 0.927 | 4.985 | 0.492 | 0.685 | -0.001 | -0.007 | -0.185 | 0.000 |
51 | A | 49 | GLU | -1 | -0.842 | -0.909 | 1.907 | -27.719 | -29.309 | 12.865 | -5.139 | -6.136 | -0.059 |
52 | A | 50 | ARG | 1 | 0.775 | 0.871 | 4.251 | 2.281 | 2.385 | -0.001 | -0.027 | -0.076 | 0.000 |
53 | A | 51 | ARG | 1 | 0.882 | 0.935 | 7.606 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | LEU | 0 | 0.065 | 0.043 | 10.594 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | ASP | -1 | -0.818 | -0.908 | 13.961 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | VAL | 0 | 0.090 | 0.028 | 17.482 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | ILE | 0 | 0.020 | 0.020 | 20.815 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | GLU | -1 | -0.793 | -0.889 | 15.624 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | PHE | 0 | -0.003 | 0.000 | 18.522 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | ALA | 0 | 0.038 | 0.018 | 19.582 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | LYS | 1 | 0.949 | 0.978 | 21.288 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | TRP | 0 | -0.003 | -0.004 | 12.535 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | MET | 0 | 0.007 | -0.001 | 19.939 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | ALA | 0 | -0.007 | 0.003 | 22.348 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | ALA | 0 | -0.001 | 0.008 | 21.394 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | CYS | 0 | -0.071 | -0.027 | 19.806 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | GLU | -1 | -0.841 | -0.895 | 22.534 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | GLY | 0 | 0.045 | 0.039 | 24.699 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | LEU | 0 | -0.042 | -0.052 | 25.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | ASP | -1 | -0.867 | -0.914 | 27.256 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | VAL | 0 | 0.007 | -0.012 | 23.915 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | VAL | 0 | -0.026 | -0.005 | 23.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | SER | 0 | 0.004 | 0.002 | 25.081 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | GLU | -1 | -0.780 | -0.867 | 25.713 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | ILE | 0 | -0.008 | 0.017 | 20.288 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | VAL | 0 | 0.009 | -0.013 | 22.589 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | ALA | 0 | 0.015 | 0.008 | 23.965 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | THR | 0 | -0.055 | -0.044 | 22.394 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | ILE | 0 | -0.038 | -0.021 | 18.907 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | ALA | 0 | -0.038 | -0.018 | 21.943 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | GLU | -1 | -0.867 | -0.907 | 24.907 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | GLY | 0 | -0.003 | 0.007 | 23.029 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | ARG | 1 | 0.788 | 0.880 | 23.848 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | ALA | 0 | -0.023 | -0.015 | 18.653 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | GLN | 0 | 0.005 | 0.021 | 18.695 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |