![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 858RY
Calculation Name: 4HW0-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4HW0
Chain ID: A
UniProt ID: Q97V10
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 97 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -696058.151229 |
---|---|
FMO2-HF: Nuclear repulsion | 656020.976086 |
FMO2-HF: Total energy | -40037.175142 |
FMO2-MP2: Total energy | -40153.313216 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024246/ligand_interaction/ligand_F024246.png)
Ligand Interaction
![ligand interaction](./Kdata/F024246/ligand_interaction/ligand_interaction_F024246.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:7:LYS)
Summations of interaction energy for
fragment #1(A:7:LYS)
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. |
17.262 | 21.148 | 0.416 | -2.04 | -2.259 | -0.012 |
Interaction energy analysis for fragmet #1(A:7:LYS)
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 | 9 | GLY | 0 | 0.036 | 0.020 | 2.878 | -18.588 | -14.844 | 0.418 | -2.036 | -2.125 | -0.012 |
4 | A | 10 | THR | 0 | -0.011 | -0.022 | 5.020 | 2.745 | 2.802 | -0.001 | -0.001 | -0.054 | 0.000 |
5 | A | 11 | MET | 0 | 0.059 | 0.025 | 7.612 | 1.835 | 1.835 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | GLU | -1 | -0.751 | -0.854 | 6.483 | -33.459 | -33.459 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ILE | 0 | 0.005 | 0.005 | 4.762 | 1.922 | 2.007 | -0.001 | -0.003 | -0.080 | 0.000 |
8 | A | 14 | MET | 0 | -0.022 | -0.015 | 8.912 | 2.456 | 2.456 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | PHE | 0 | 0.034 | 0.027 | 12.066 | 1.637 | 1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ASP | -1 | -0.766 | -0.853 | 9.392 | -22.591 | -22.591 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ILE | 0 | -0.043 | -0.024 | 11.888 | 1.341 | 1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | LEU | 0 | -0.009 | -0.008 | 14.624 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ARG | 1 | 0.837 | 0.911 | 12.199 | 19.721 | 19.721 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | ASN | 0 | -0.069 | -0.033 | 14.977 | 1.418 | 1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | CYS | 0 | -0.139 | -0.048 | 18.606 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | GLU | -1 | -0.751 | -0.830 | 20.954 | -11.410 | -11.410 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | PRO | 0 | 0.005 | 0.004 | 23.733 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | LYS | 1 | 0.852 | 0.886 | 25.154 | 10.383 | 10.383 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | GLY | 0 | 0.092 | 0.049 | 22.798 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | ILE | 0 | 0.011 | -0.006 | 17.122 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | 0.032 | 0.010 | 18.527 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ARG | 1 | 0.862 | 0.915 | 18.962 | 12.487 | 12.487 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | VAL | 0 | 0.015 | 0.013 | 14.848 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | ILE | 0 | -0.026 | -0.011 | 14.466 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | TYR | 0 | 0.012 | 0.003 | 13.768 | -1.254 | -1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.039 | 0.039 | 14.467 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.001 | 0.000 | 11.873 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | GLY | 0 | 0.056 | 0.040 | 10.169 | -2.270 | -2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ILE | 0 | -0.065 | -0.032 | 8.187 | -3.023 | -3.023 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ASN | 0 | 0.074 | 0.031 | 9.531 | 3.165 | 3.165 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | TYR | 0 | 0.094 | 0.028 | 12.318 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | VAL | 0 | 0.031 | 0.020 | 12.296 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | VAL | 0 | -0.010 | -0.006 | 7.665 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | 0.034 | 0.009 | 10.451 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | GLN | 0 | 0.030 | 0.018 | 13.225 | 1.359 | 1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | LYS | 1 | 0.932 | 0.979 | 8.404 | 31.637 | 31.637 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | TYR | 0 | -0.004 | -0.022 | 7.241 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | LEU | 0 | 0.005 | 0.009 | 12.694 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | ASP | -1 | -0.836 | -0.892 | 16.272 | -14.765 | -14.765 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLN | 0 | 0.003 | -0.010 | 12.108 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | LEU | 0 | 0.022 | 0.002 | 14.859 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | VAL | 0 | 0.004 | 0.011 | 17.573 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | LYS | 1 | 0.798 | 0.890 | 19.160 | 15.297 | 15.297 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | VAL | 0 | -0.011 | 0.003 | 17.739 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | GLY | 0 | 0.032 | 0.022 | 20.734 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ALA | 0 | -0.029 | 0.005 | 19.310 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | LEU | 0 | -0.015 | -0.013 | 18.379 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ASN | 0 | 0.041 | 0.021 | 22.280 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | ILE | 0 | -0.031 | -0.030 | 22.387 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | LYS | 1 | 0.868 | 0.921 | 25.307 | 10.407 | 10.407 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | THR | 0 | 0.018 | 0.006 | 26.893 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLU | -1 | -0.834 | -0.905 | 29.265 | -9.752 | -9.752 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ASN | 0 | -0.052 | -0.038 | 30.529 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.863 | -0.928 | 31.024 | -9.923 | -9.923 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | ARG | 1 | 0.914 | 0.961 | 26.438 | 9.967 | 9.967 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LYS | 1 | 0.914 | 0.957 | 21.062 | 13.996 | 13.996 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | -0.044 | -0.025 | 24.202 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | TYR | 0 | 0.021 | -0.005 | 19.663 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.787 | -0.875 | 23.810 | -10.171 | -10.171 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ILE | 0 | -0.052 | 0.003 | 21.023 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | THR | 0 | -0.001 | -0.016 | 23.980 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | GLU | -1 | -0.842 | -0.934 | 24.994 | -11.090 | -11.090 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | LYS | 1 | 0.871 | 0.934 | 22.293 | 12.970 | 12.970 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLY | 0 | 0.064 | 0.020 | 20.968 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.843 | 0.910 | 20.868 | 10.769 | 10.769 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | LEU | 0 | 0.005 | 0.016 | 22.522 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | LEU | 0 | -0.012 | -0.004 | 16.756 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ARG | 1 | 0.803 | 0.861 | 17.386 | 13.786 | 13.786 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | THR | 0 | 0.015 | -0.007 | 17.828 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | HIS | 0 | 0.019 | 0.007 | 19.327 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ILE | 0 | -0.049 | -0.026 | 13.023 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | GLU | -1 | -0.811 | -0.868 | 14.837 | -15.743 | -15.743 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | GLU | -1 | -0.772 | -0.869 | 15.968 | -13.875 | -13.875 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | PHE | 0 | -0.008 | -0.006 | 10.782 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ILE | 0 | -0.014 | -0.007 | 10.492 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | LYS | 1 | 0.855 | 0.916 | 12.760 | 13.329 | 13.329 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ILE | 0 | -0.020 | -0.003 | 15.406 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | ARG | 1 | 0.759 | 0.853 | 6.965 | 28.342 | 28.342 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLU | -1 | -0.775 | -0.887 | 9.833 | -23.274 | -23.274 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ASN | 0 | -0.046 | -0.023 | 12.801 | 1.114 | 1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | LEU | 0 | -0.005 | 0.005 | 14.491 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | TYR | 0 | -0.045 | -0.027 | 7.200 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | SER | 0 | 0.046 | 0.013 | 13.581 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | ALA | 0 | -0.024 | -0.008 | 16.404 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LYS | 1 | 0.944 | 0.970 | 14.174 | 18.797 | 18.797 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | GLU | -1 | -0.953 | -0.978 | 13.402 | -16.875 | -16.875 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | LYS | 1 | 0.823 | 0.886 | 17.648 | 12.298 | 12.298 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | VAL | 0 | 0.002 | 0.003 | 20.828 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | SER | 0 | 0.000 | -0.001 | 19.044 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | GLU | -1 | -0.867 | -0.911 | 21.118 | -11.483 | -11.483 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | LEU | 0 | 0.013 | 0.004 | 23.301 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | LEU | 0 | -0.081 | -0.020 | 22.487 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.843 | 0.905 | 19.660 | 12.452 | 12.452 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | THR | 0 | -0.035 | -0.050 | 26.869 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.918 | -0.958 | 29.630 | -9.122 | -9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | SER | 0 | -0.028 | -0.006 | 32.176 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | GLU | -1 | -0.953 | -0.931 | 31.882 | -8.776 | -8.776 | 0.000 | 0.000 | 0.000 | 0.000 |