![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QV19Y
Calculation Name: 2HH6-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2HH6
Chain ID: A
UniProt ID: Q9K5V7
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 112 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -848683.587945 |
---|---|
FMO2-HF: Nuclear repulsion | 802440.558219 |
FMO2-HF: Total energy | -46243.029726 |
FMO2-MP2: Total energy | -46374.345057 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032969/ligand_interaction/ligand_F032969.png)
Ligand Interaction
![ligand interaction](./Kdata/F032969/ligand_interaction/ligand_interaction_F032969.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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-14.314 | -7.181 | 4.789 | -5.454 | -6.467 | -0.038 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | PHE | 0 | -0.008 | -0.004 | 3.795 | -1.782 | 0.500 | -0.015 | -1.006 | -1.261 | 0.007 |
4 | A | 4 | ILE | 0 | 0.052 | 0.017 | 3.194 | -0.573 | 0.544 | 0.042 | -0.273 | -0.885 | 0.000 |
5 | A | 5 | GLU | -1 | -0.882 | -0.947 | 2.146 | -16.485 | -12.881 | 4.763 | -4.163 | -4.203 | -0.045 |
6 | A | 6 | LYS | 1 | 0.969 | 0.987 | 4.888 | 2.071 | 2.201 | -0.001 | -0.012 | -0.118 | 0.000 |
7 | A | 7 | MET | 0 | -0.050 | -0.025 | 7.785 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | 0.018 | 0.006 | 5.963 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | 0.025 | 0.019 | 8.942 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.026 | 0.020 | 10.848 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.034 | -0.016 | 11.427 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | -0.037 | -0.034 | 11.345 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.835 | -0.908 | 14.819 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LYS | 1 | 0.877 | 0.947 | 16.806 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.928 | 0.958 | 15.730 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.873 | -0.943 | 18.375 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TRP | 0 | 0.084 | 0.039 | 20.886 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.944 | 0.974 | 22.491 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.024 | -0.012 | 23.763 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | MET | 0 | -0.005 | 0.004 | 24.739 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.866 | -0.934 | 26.844 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ALA | 0 | -0.089 | -0.045 | 28.390 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.800 | 0.865 | 28.344 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.058 | 0.032 | 31.397 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.826 | 0.912 | 32.873 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | -0.011 | -0.008 | 34.345 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.001 | 0.031 | 35.586 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.063 | 0.036 | 38.269 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.957 | 0.978 | 40.609 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.893 | -0.968 | 41.278 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.065 | 0.014 | 38.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | HIS | 0 | 0.037 | 0.026 | 33.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | HIS | 0 | -0.079 | -0.053 | 36.919 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.056 | 0.024 | 38.603 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TYR | 0 | 0.024 | 0.026 | 28.934 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.875 | 0.938 | 33.970 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | -0.062 | -0.033 | 35.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | 0.064 | 0.026 | 33.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | -0.059 | -0.035 | 28.949 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.898 | 0.950 | 31.954 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | TYR | 0 | 0.011 | 0.016 | 34.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | MET | 0 | 0.036 | 0.030 | 30.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TRP | 0 | -0.096 | -0.034 | 26.833 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | 0.027 | -0.009 | 30.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.017 | -0.028 | 30.838 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.016 | 0.011 | 31.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.037 | 0.034 | 29.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.008 | 0.005 | 25.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.042 | -0.030 | 23.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASP | -1 | -0.899 | -0.952 | 18.913 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TRP | 0 | 0.020 | 0.002 | 17.233 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | -0.011 | -0.002 | 18.463 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.867 | -0.942 | 20.137 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | THR | 0 | -0.036 | -0.028 | 22.867 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.902 | 0.949 | 19.114 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ARG | 1 | 0.899 | 0.952 | 23.709 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.016 | 0.019 | 25.815 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | PHE | 0 | -0.011 | -0.021 | 27.329 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.004 | 0.005 | 27.470 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.072 | 0.043 | 28.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.032 | -0.017 | 31.331 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.084 | -0.045 | 29.091 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.826 | -0.896 | 31.440 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.019 | 0.000 | 34.007 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PHE | 0 | -0.035 | -0.048 | 36.073 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.843 | -0.904 | 33.315 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.897 | -0.934 | 37.635 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.028 | 0.007 | 40.104 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.065 | -0.053 | 40.457 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.032 | -0.007 | 41.345 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.951 | -0.966 | 43.190 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.073 | -0.025 | 45.648 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.939 | 0.985 | 45.216 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.937 | 0.980 | 45.759 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.043 | 0.010 | 41.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.015 | -0.011 | 43.540 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASP | -1 | -0.895 | -0.937 | 45.782 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.076 | -0.028 | 40.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | -0.045 | -0.033 | 40.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLY | 0 | 0.034 | 0.031 | 42.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.953 | -1.004 | 45.081 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.893 | -0.934 | 44.658 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.002 | -0.019 | 39.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.004 | -0.002 | 39.810 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.061 | 0.044 | 39.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | -0.014 | -0.002 | 36.708 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | CYS | 0 | -0.076 | -0.051 | 35.703 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.870 | -0.930 | 35.460 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.854 | -0.921 | 36.674 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.091 | -0.026 | 32.676 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | MET | 0 | -0.051 | -0.041 | 29.066 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.817 | 0.918 | 32.399 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.935 | -0.957 | 31.420 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | -0.059 | -0.037 | 26.839 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.909 | 0.974 | 22.931 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | 0.079 | 0.043 | 27.461 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | TRP | 0 | 0.010 | -0.022 | 22.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | MET | 0 | 0.034 | 0.005 | 28.801 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.833 | -0.909 | 29.678 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.888 | 0.943 | 22.613 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.055 | -0.034 | 27.869 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.975 | 0.994 | 30.790 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | THR | 0 | -0.012 | 0.007 | 28.007 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.952 | 0.986 | 27.766 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.014 | -0.001 | 29.896 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | -0.002 | -0.020 | 33.484 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.923 | -0.961 | 28.611 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.106 | -0.051 | 31.704 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.010 | 0.006 | 32.707 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.069 | 0.046 | 35.097 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.809 | 0.879 | 35.013 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.938 | -0.945 | 37.992 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |