![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4J3MN
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 | 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 | 112 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -852665.252384 |
---|---|
FMO2-HF: Nuclear repulsion | 806421.341228 |
FMO2-HF: Total energy | -46243.911156 |
FMO2-MP2: Total energy | -46375.402624 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032967/ligand_interaction/ligand_F032967.png)
Ligand Interaction
![ligand interaction](./Kdata/F032967/ligand_interaction/ligand_interaction_F032967.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. |
-15.182 | -13.294 | 12.078 | -6.785 | -7.182 | -0.053 |
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 | -0.028 | -0.015 | 3.432 | -1.326 | 1.076 | -0.003 | -1.138 | -1.262 | 0.006 |
4 | A | 4 | ILE | 0 | 0.047 | 0.010 | 3.103 | -0.737 | 0.773 | 0.089 | -0.433 | -1.167 | 0.000 |
5 | A | 5 | GLU | -1 | -0.853 | -0.919 | 1.837 | -17.985 | -20.125 | 11.993 | -5.205 | -4.647 | -0.059 |
6 | A | 6 | LYS | 1 | 0.983 | 0.993 | 5.141 | 2.144 | 2.260 | -0.001 | -0.009 | -0.106 | 0.000 |
7 | A | 7 | MET | 0 | -0.046 | -0.013 | 7.748 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | 0.040 | 0.016 | 5.795 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | 0.033 | 0.027 | 9.103 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.003 | 0.004 | 11.083 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.003 | -0.011 | 11.473 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | -0.046 | -0.024 | 12.054 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.821 | -0.915 | 15.081 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LYS | 1 | 0.876 | 0.949 | 16.951 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.878 | 0.932 | 15.812 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.791 | -0.877 | 18.798 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TRP | 0 | 0.089 | 0.036 | 21.106 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.928 | 0.967 | 22.602 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.008 | -0.003 | 23.835 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | MET | 0 | 0.009 | 0.018 | 24.914 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.789 | -0.886 | 26.910 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ALA | 0 | -0.067 | -0.034 | 28.308 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.750 | 0.825 | 29.271 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.053 | 0.020 | 31.293 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.836 | 0.921 | 32.787 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | -0.006 | 0.000 | 34.287 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | 0.012 | 0.035 | 35.589 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.045 | 0.024 | 38.182 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.849 | 0.912 | 40.786 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.787 | -0.899 | 41.380 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.064 | 0.022 | 39.008 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | HIS | 0 | -0.006 | 0.004 | 34.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | HIS | 0 | -0.061 | -0.043 | 36.957 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.044 | 0.020 | 38.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TYR | 0 | -0.011 | -0.020 | 28.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.855 | 0.923 | 33.593 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | -0.033 | 0.001 | 35.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | 0.088 | 0.031 | 33.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLN | 0 | -0.076 | -0.044 | 29.616 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.843 | 0.911 | 32.113 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | TYR | 0 | -0.030 | -0.020 | 34.404 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | MET | 0 | 0.004 | 0.024 | 30.313 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | TRP | 0 | -0.082 | -0.035 | 27.173 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | 0.007 | -0.016 | 30.649 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.023 | -0.036 | 31.125 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.034 | 0.022 | 32.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.052 | 0.039 | 30.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | -0.001 | -0.001 | 25.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | THR | 0 | -0.044 | -0.048 | 23.338 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASP | -1 | -0.816 | -0.893 | 19.521 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TRP | 0 | 0.004 | 0.002 | 17.824 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | -0.018 | 0.002 | 18.929 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.766 | -0.880 | 20.616 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | THR | 0 | -0.045 | -0.042 | 23.296 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.823 | 0.892 | 18.421 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ARG | 1 | 0.849 | 0.909 | 24.122 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.015 | 0.013 | 26.348 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | PHE | 0 | -0.002 | -0.024 | 27.713 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.002 | 0.008 | 27.845 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.073 | 0.039 | 28.840 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.033 | -0.013 | 31.858 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.055 | -0.027 | 29.507 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.819 | -0.893 | 31.366 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.009 | 0.008 | 34.220 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PHE | 0 | -0.019 | -0.038 | 36.400 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.821 | -0.885 | 33.585 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.904 | -0.934 | 37.918 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.024 | 0.003 | 40.342 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.061 | -0.041 | 40.595 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.037 | -0.014 | 41.700 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.868 | -0.923 | 43.517 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.058 | -0.014 | 45.685 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.807 | 0.904 | 45.431 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.816 | 0.909 | 46.128 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.016 | -0.005 | 40.890 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.040 | -0.038 | 43.627 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASP | -1 | -0.862 | -0.910 | 45.898 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.059 | -0.018 | 41.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | -0.046 | -0.034 | 40.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLY | 0 | 0.039 | 0.036 | 42.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.832 | -0.927 | 45.413 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.881 | -0.926 | 44.659 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | 0.015 | -0.010 | 39.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.012 | 0.020 | 40.223 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.044 | 0.021 | 40.142 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | -0.002 | 0.001 | 36.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | CYS | 0 | -0.080 | -0.046 | 36.270 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.833 | -0.903 | 35.824 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.849 | -0.920 | 36.998 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.069 | -0.022 | 32.976 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | MET | 0 | -0.049 | -0.031 | 29.533 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.798 | 0.912 | 32.761 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.906 | -0.948 | 32.312 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | -0.091 | -0.049 | 27.354 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.812 | 0.905 | 23.265 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | 0.064 | 0.017 | 27.636 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | TRP | 0 | -0.014 | -0.025 | 23.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | MET | 0 | 0.042 | 0.014 | 29.223 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.825 | -0.870 | 30.141 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.913 | 0.975 | 22.585 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.026 | -0.035 | 27.738 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.987 | 0.997 | 31.018 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | THR | 0 | -0.013 | -0.010 | 28.360 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.905 | 0.958 | 28.356 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.018 | -0.005 | 30.247 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | 0.006 | -0.009 | 33.762 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.870 | -0.921 | 30.532 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.081 | -0.040 | 31.657 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.034 | -0.013 | 32.939 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.037 | 0.040 | 34.971 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.745 | 0.842 | 33.909 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.909 | -0.934 | 38.258 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |