![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KG313
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 | 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 | 112 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -849895.799103 |
---|---|
FMO2-HF: Nuclear repulsion | 803652.106981 |
FMO2-HF: Total energy | -46243.692122 |
FMO2-MP2: Total energy | -46375.096978 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032968/ligand_interaction/ligand_F032968.png)
Ligand Interaction
![ligand interaction](./Kdata/F032968/ligand_interaction/ligand_interaction_F032968.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. |
-15.868 | -13.893 | 12.405 | -7.208 | -7.17 | -0.051 |
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 | -0.031 | -0.017 | 3.603 | -1.448 | 0.759 | -0.008 | -0.980 | -1.219 | 0.006 |
4 | A | 4 | ILE | 0 | 0.049 | 0.013 | 3.239 | -0.658 | 0.651 | 0.057 | -0.353 | -1.013 | 0.000 |
5 | A | 5 | GLU | -1 | -0.849 | -0.919 | 1.821 | -18.541 | -20.201 | 12.357 | -5.866 | -4.830 | -0.057 |
6 | A | 6 | LYS | 1 | 0.975 | 0.985 | 5.144 | 2.076 | 2.195 | -0.001 | -0.009 | -0.108 | 0.000 |
7 | A | 7 | MET | 0 | -0.041 | -0.015 | 7.874 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | 0.037 | 0.012 | 6.184 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | 0.031 | 0.030 | 9.195 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.021 | 0.020 | 11.135 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.024 | -0.017 | 11.644 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | -0.046 | -0.036 | 11.869 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.836 | -0.914 | 15.096 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LYS | 1 | 0.875 | 0.948 | 17.031 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.887 | 0.935 | 15.847 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.805 | -0.888 | 18.900 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TRP | 0 | 0.092 | 0.038 | 21.159 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.947 | 0.976 | 22.728 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.024 | -0.009 | 24.022 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | MET | 0 | 0.014 | 0.014 | 24.954 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.809 | -0.898 | 26.971 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ALA | 0 | -0.090 | -0.044 | 28.643 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.756 | 0.830 | 29.241 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.052 | 0.028 | 31.676 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.823 | 0.910 | 33.130 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | -0.012 | -0.007 | 34.611 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | 0.002 | 0.034 | 35.816 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.048 | 0.025 | 38.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.879 | 0.925 | 40.882 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.813 | -0.915 | 41.535 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.064 | 0.015 | 39.208 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | HIS | 0 | 0.044 | 0.033 | 34.389 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | HIS | 0 | -0.064 | -0.043 | 37.177 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.046 | 0.019 | 38.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TYR | 0 | -0.008 | -0.008 | 29.223 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.863 | 0.925 | 33.927 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | -0.067 | -0.030 | 35.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | 0.073 | 0.028 | 33.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | -0.066 | -0.037 | 29.465 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.899 | 0.946 | 32.206 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | TYR | 0 | 0.001 | 0.015 | 34.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | MET | 0 | 0.027 | 0.027 | 30.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TRP | 0 | -0.101 | -0.036 | 27.265 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | 0.031 | -0.007 | 30.694 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.031 | -0.034 | 31.001 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.025 | 0.014 | 32.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.043 | 0.038 | 30.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.009 | 0.007 | 25.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.001 | -0.018 | 23.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASP | -1 | -0.873 | -0.922 | 19.243 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TRP | 0 | 0.023 | 0.008 | 17.481 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | -0.009 | 0.000 | 18.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.794 | -0.898 | 20.417 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | THR | 0 | -0.036 | -0.035 | 23.161 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.816 | 0.888 | 18.497 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ARG | 1 | 0.849 | 0.911 | 23.964 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.011 | 0.014 | 26.104 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | PHE | 0 | 0.006 | -0.012 | 27.624 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | 0.002 | 0.006 | 27.713 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.069 | 0.041 | 28.791 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.029 | -0.014 | 31.613 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.076 | -0.041 | 29.480 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.805 | -0.886 | 31.567 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.011 | 0.009 | 34.278 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PHE | 0 | -0.028 | -0.045 | 36.411 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.829 | -0.886 | 33.663 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.909 | -0.938 | 37.979 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.023 | 0.001 | 40.400 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.059 | -0.050 | 40.742 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.024 | -0.002 | 41.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.891 | -0.937 | 43.529 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.058 | -0.019 | 45.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.851 | 0.945 | 45.462 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.838 | 0.905 | 46.088 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.032 | 0.003 | 41.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.001 | 0.000 | 43.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASP | -1 | -0.834 | -0.890 | 46.022 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.050 | -0.011 | 41.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | -0.042 | -0.025 | 40.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLY | 0 | 0.033 | 0.031 | 42.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.957 | -1.008 | 45.321 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.886 | -0.930 | 44.701 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.005 | -0.021 | 39.934 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.019 | 0.011 | 40.030 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.057 | 0.036 | 39.992 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | -0.011 | -0.005 | 36.839 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | CYS | 0 | -0.091 | -0.056 | 35.998 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.869 | -0.936 | 35.717 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.842 | -0.910 | 36.948 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.091 | -0.028 | 32.924 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | MET | 0 | -0.042 | -0.037 | 29.257 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.807 | 0.916 | 32.678 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.923 | -0.958 | 31.893 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | -0.082 | -0.042 | 27.123 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.836 | 0.930 | 23.084 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | 0.054 | 0.000 | 27.706 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | TRP | 0 | -0.020 | -0.029 | 22.654 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | MET | 0 | 0.033 | 0.003 | 28.986 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.816 | -0.870 | 29.963 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.913 | 0.961 | 22.704 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.054 | -0.040 | 27.694 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.987 | 1.000 | 30.882 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | THR | 0 | -0.017 | 0.001 | 28.185 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.951 | 0.982 | 27.995 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.014 | 0.001 | 29.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | -0.002 | -0.016 | 33.496 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.920 | -0.964 | 28.950 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.102 | -0.046 | 31.780 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.019 | 0.000 | 32.754 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.068 | 0.044 | 35.168 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.805 | 0.877 | 34.638 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.937 | -0.942 | 38.455 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |