![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JZNN
Calculation Name: 3EOI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EOI
Chain ID: A
UniProt ID: Q68JC9
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 123 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -989827.192927 |
---|---|
FMO2-HF: Nuclear repulsion | 942010.003783 |
FMO2-HF: Total energy | -47817.189144 |
FMO2-MP2: Total energy | -47957.962414 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037407/ligand_interaction/ligand_F037407.png)
Ligand Interaction
![ligand interaction](./Kdata/F037407/ligand_interaction/ligand_interaction_F037407.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:2:LEU)
Summations of interaction energy for
fragment #1(A:2:LEU)
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. |
2.773 | -12.784 | 30.965 | -6.879 | -8.528 | 0.013 |
Interaction energy analysis for fragmet #1(A:2:LEU)
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 | 4 | ARG | 1 | 0.968 | 0.957 | 1.600 | 2.780 | -12.998 | 30.965 | -6.835 | -8.352 | 0.013 |
4 | A | 5 | THR | 0 | -0.031 | -0.004 | 4.485 | 0.101 | 0.322 | 0.000 | -0.044 | -0.176 | 0.000 |
5 | A | 6 | VAL | 0 | 0.048 | 0.033 | 8.046 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | HIS | 0 | -0.014 | -0.013 | 9.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | HIS | 0 | 0.003 | -0.004 | 13.631 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLN | 0 | 0.017 | 0.010 | 13.844 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLN | 0 | 0.070 | 0.033 | 18.049 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | THR | 0 | 0.053 | 0.022 | 21.601 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ALA | 0 | 0.030 | 0.032 | 19.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.931 | -0.971 | 18.455 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ILE | 0 | -0.058 | -0.036 | 22.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | THR | 0 | -0.002 | -0.004 | 24.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLN | 0 | 0.008 | 0.003 | 22.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLN | 0 | -0.067 | -0.046 | 25.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ALA | 0 | 0.007 | 0.001 | 27.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ALA | 0 | 0.084 | 0.049 | 28.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ASP | -1 | -0.837 | -0.923 | 26.343 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | PHE | 0 | -0.031 | -0.020 | 29.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ILE | 0 | 0.005 | 0.003 | 32.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ARG | 1 | 0.872 | 0.949 | 28.095 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | TYR | 0 | -0.025 | -0.046 | 30.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | MET | 0 | -0.024 | -0.001 | 35.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ASN | 0 | 0.022 | 0.004 | 37.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ALA | 0 | 0.037 | 0.034 | 37.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ILE | 0 | -0.034 | -0.028 | 37.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ASN | 0 | -0.001 | -0.012 | 40.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASP | -1 | -0.876 | -0.933 | 42.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | TYR | 0 | -0.016 | -0.009 | 43.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | -0.037 | -0.059 | 44.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | TYR | 0 | -0.048 | -0.008 | 47.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLN | 0 | -0.010 | -0.005 | 46.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | HIS | 1 | 0.836 | 0.945 | 47.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | PRO | 0 | 0.066 | 0.036 | 50.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | GLU | -1 | -0.843 | -0.937 | 51.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ARG | 1 | 0.807 | 0.901 | 44.020 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ARG | 1 | 0.827 | 0.902 | 47.436 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ALA | 0 | 0.015 | 0.003 | 49.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | -0.013 | 0.006 | 48.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | -0.011 | 0.013 | 46.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLY | 0 | 0.025 | 0.017 | 42.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | GLN | 0 | -0.012 | -0.036 | 37.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | LEU | 0 | -0.018 | -0.002 | 40.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | THR | 0 | 0.008 | -0.013 | 38.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.040 | 0.007 | 33.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.013 | -0.007 | 36.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLN | 0 | -0.024 | -0.006 | 39.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | -0.007 | -0.006 | 36.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLY | 0 | 0.029 | 0.032 | 37.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LEU | 0 | -0.036 | -0.006 | 32.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PRO | 0 | 0.014 | 0.014 | 28.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ALA | 0 | 0.031 | 0.012 | 29.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | THR | 0 | 0.028 | 0.020 | 27.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LYS | 1 | 0.912 | 0.957 | 23.859 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | ASN | 0 | -0.050 | -0.043 | 24.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | VAL | 0 | 0.050 | 0.057 | 27.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | SER | 0 | -0.056 | -0.014 | 31.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | HIS | 0 | 0.061 | 0.024 | 33.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | 0.018 | 0.025 | 37.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ILE | 0 | -0.015 | 0.017 | 40.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.009 | -0.013 | 44.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLN | 0 | 0.017 | -0.003 | 46.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | GLN | 0 | 0.002 | 0.002 | 49.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ARG | 1 | 0.963 | 0.992 | 47.126 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | VAL | 0 | 0.030 | 0.013 | 41.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | PHE | 0 | -0.013 | -0.004 | 40.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | VAL | 0 | 0.023 | 0.004 | 35.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | TRP | 0 | 0.025 | -0.002 | 33.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ALA | 0 | 0.051 | 0.023 | 30.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | LYS | 1 | 0.950 | 0.975 | 24.378 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLU | -1 | -0.904 | -0.951 | 29.505 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | LYS | 1 | 0.892 | 0.944 | 24.290 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.073 | 0.035 | 27.248 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLY | 0 | 0.036 | 0.008 | 28.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | LEU | 0 | -0.008 | 0.006 | 28.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | MET | 0 | 0.014 | 0.005 | 30.929 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.036 | 0.017 | 33.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ALA | 0 | 0.062 | 0.036 | 30.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | LEU | 0 | -0.033 | -0.013 | 32.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LEU | 0 | -0.020 | -0.009 | 34.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLU | -1 | -0.903 | -0.938 | 32.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | GLN | 0 | -0.062 | -0.044 | 29.062 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | SER | 0 | -0.048 | -0.020 | 34.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | 0.019 | 0.027 | 38.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | ASP | -1 | -0.939 | -0.980 | 39.543 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | SER | 0 | -0.095 | -0.056 | 41.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ALA | 0 | -0.027 | -0.012 | 39.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | 0.004 | -0.001 | 41.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | LEU | 0 | -0.038 | -0.021 | 37.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ALA | 0 | 0.000 | -0.002 | 40.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ARG | 1 | 0.948 | 0.976 | 37.738 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | VAL | 0 | -0.001 | 0.011 | 38.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLU | -1 | -0.883 | -0.944 | 38.049 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ASN | 0 | -0.021 | -0.013 | 39.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLY | 0 | 0.040 | 0.011 | 40.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ARG | 1 | 0.800 | 0.895 | 42.658 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LEU | 0 | 0.041 | 0.033 | 42.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | LEU | 0 | -0.015 | -0.007 | 41.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ASP | -1 | -0.742 | -0.887 | 43.268 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | 0.009 | -0.007 | 41.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | HIS | 0 | -0.030 | -0.008 | 42.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLY | 0 | -0.043 | -0.019 | 43.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ARG | 1 | 0.923 | 0.965 | 44.678 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ARG | 1 | 0.944 | 0.968 | 47.361 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ILE | 0 | 0.050 | 0.035 | 46.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | SER | 0 | -0.065 | -0.039 | 48.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ILE | 0 | -0.004 | 0.009 | 47.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | THR | 0 | -0.029 | -0.026 | 48.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | LEU | 0 | 0.014 | 0.008 | 42.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PRO | 0 | -0.031 | -0.011 | 42.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ALA | 0 | 0.036 | 0.012 | 42.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | VAL | 0 | -0.025 | -0.014 | 38.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ILE | 0 | -0.041 | -0.009 | 37.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | PRO | 0 | -0.004 | 0.010 | 33.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ASP | -1 | -0.785 | -0.895 | 36.301 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLN | 0 | -0.045 | -0.027 | 32.453 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | VAL | 0 | -0.049 | -0.011 | 32.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ILE | 0 | 0.024 | 0.013 | 33.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | -0.051 | -0.039 | 35.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | TRP | 0 | 0.041 | 0.021 | 38.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | MET | 0 | -0.013 | -0.019 | 40.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASN | 0 | 0.026 | 0.044 | 43.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |