![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6LJ1
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 | 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 | 97 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -695324.385864 |
---|---|
FMO2-HF: Nuclear repulsion | 655287.457106 |
FMO2-HF: Total energy | -40036.928758 |
FMO2-MP2: Total energy | -40153.070035 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F024247/ligand_interaction/ligand_F024247.png)
Ligand Interaction
![ligand interaction](./Kdata/F024247/ligand_interaction/ligand_interaction_F024247.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. |
22.982 | 25.964 | 0.076 | -1.437 | -1.621 | -0.004 |
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 | 0.057 | 0.021 | 3.163 | -12.061 | -9.128 | 0.077 | -1.436 | -1.574 | -0.004 |
4 | A | 10 | THR | 0 | 0.003 | -0.022 | 5.287 | 1.350 | 1.399 | -0.001 | -0.001 | -0.047 | 0.000 |
5 | A | 11 | MET | 0 | 0.050 | 0.021 | 7.990 | 1.695 | 1.695 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | GLU | -1 | -0.748 | -0.858 | 6.675 | -30.513 | -30.513 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ILE | 0 | -0.009 | 0.012 | 5.035 | 1.761 | 1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | MET | 0 | -0.014 | -0.011 | 8.979 | 2.346 | 2.346 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | PHE | 0 | 0.026 | 0.025 | 12.105 | 1.612 | 1.612 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ASP | -1 | -0.779 | -0.866 | 9.386 | -22.015 | -22.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ILE | 0 | -0.030 | -0.013 | 12.111 | 1.175 | 1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | LEU | 0 | 0.014 | 0.002 | 14.689 | 1.188 | 1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ARG | 1 | 0.824 | 0.923 | 12.329 | 19.425 | 19.425 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | ASN | 0 | -0.052 | -0.034 | 15.055 | 1.322 | 1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | CYS | 0 | -0.196 | -0.066 | 18.647 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | GLU | -1 | -0.758 | -0.840 | 21.178 | -11.337 | -11.337 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | PRO | 0 | 0.022 | 0.001 | 23.912 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | LYS | 1 | 0.872 | 0.901 | 25.116 | 10.074 | 10.074 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | GLY | 0 | 0.084 | 0.043 | 22.766 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | ILE | 0 | 0.036 | 0.003 | 17.029 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | 0.032 | 0.019 | 18.584 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ARG | 1 | 0.910 | 0.942 | 18.711 | 12.264 | 12.264 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | VAL | 0 | 0.018 | 0.020 | 15.082 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | ILE | 0 | -0.032 | -0.016 | 14.370 | -0.992 | -0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | TYR | 0 | -0.006 | -0.013 | 13.711 | -1.153 | -1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.009 | 0.020 | 14.622 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | -0.011 | -0.015 | 11.553 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | GLY | 0 | 0.060 | 0.044 | 9.977 | -2.032 | -2.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ILE | 0 | -0.062 | -0.026 | 8.084 | -2.883 | -2.883 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ASN | 0 | 0.072 | 0.033 | 9.289 | 3.235 | 3.235 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | TYR | 0 | 0.106 | 0.029 | 12.139 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | VAL | 0 | 0.022 | 0.018 | 11.876 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | VAL | 0 | -0.024 | -0.020 | 7.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | 0.040 | 0.017 | 10.276 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | GLN | 0 | 0.026 | 0.010 | 13.119 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | LYS | 1 | 0.962 | 0.989 | 8.652 | 30.283 | 30.283 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | TYR | 0 | -0.016 | -0.025 | 7.331 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | LEU | 0 | -0.006 | -0.001 | 13.026 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | ASP | -1 | -0.832 | -0.893 | 16.430 | -14.515 | -14.515 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLN | 0 | 0.002 | -0.003 | 12.515 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | LEU | 0 | 0.019 | 0.004 | 15.085 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | VAL | 0 | 0.005 | 0.004 | 18.009 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | LYS | 1 | 0.808 | 0.907 | 19.672 | 15.037 | 15.037 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | VAL | 0 | -0.037 | -0.016 | 18.493 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | GLY | 0 | 0.044 | 0.033 | 21.294 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ALA | 0 | -0.039 | -0.004 | 19.665 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | LEU | 0 | -0.001 | -0.012 | 18.503 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ASN | 0 | 0.036 | 0.026 | 22.570 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | ILE | 0 | -0.020 | -0.016 | 22.764 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | LYS | 1 | 0.882 | 0.928 | 25.589 | 10.302 | 10.302 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | THR | 0 | 0.005 | -0.002 | 27.321 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLU | -1 | -0.821 | -0.899 | 29.531 | -9.576 | -9.576 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ASN | 0 | -0.070 | -0.044 | 30.646 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.869 | -0.936 | 31.058 | -9.974 | -9.974 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | ARG | 1 | 0.915 | 0.970 | 26.670 | 9.823 | 9.823 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LYS | 1 | 0.943 | 0.971 | 21.342 | 13.811 | 13.811 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | -0.058 | -0.034 | 24.651 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | TYR | 0 | 0.019 | -0.005 | 20.044 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.793 | -0.871 | 23.733 | -10.166 | -10.166 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ILE | 0 | -0.042 | 0.001 | 21.115 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | THR | 0 | -0.010 | -0.023 | 23.981 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | GLU | -1 | -0.840 | -0.935 | 25.261 | -10.831 | -10.831 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | LYS | 1 | 0.867 | 0.925 | 22.867 | 12.748 | 12.748 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLY | 0 | 0.058 | 0.016 | 21.400 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.852 | 0.922 | 21.054 | 10.609 | 10.609 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | LEU | 0 | 0.003 | 0.016 | 22.552 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | LEU | 0 | -0.024 | -0.005 | 17.076 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ARG | 1 | 0.806 | 0.860 | 17.686 | 13.671 | 13.671 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | THR | 0 | 0.008 | -0.006 | 18.120 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | HIS | 0 | 0.025 | 0.005 | 19.606 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ILE | 0 | -0.060 | -0.027 | 13.103 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | GLU | -1 | -0.792 | -0.860 | 14.901 | -15.409 | -15.409 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | GLU | -1 | -0.772 | -0.868 | 15.898 | -13.705 | -13.705 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | PHE | 0 | -0.034 | -0.024 | 10.705 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ILE | 0 | -0.011 | -0.012 | 10.560 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | LYS | 1 | 0.867 | 0.924 | 12.791 | 13.050 | 13.050 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ILE | 0 | -0.030 | -0.019 | 15.238 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | ARG | 1 | 0.745 | 0.852 | 7.382 | 27.070 | 27.070 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLU | -1 | -0.811 | -0.911 | 9.709 | -22.915 | -22.915 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ASN | 0 | -0.016 | -0.012 | 13.018 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | LEU | 0 | -0.018 | 0.000 | 14.758 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | TYR | 0 | -0.033 | -0.015 | 7.575 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | SER | 0 | 0.050 | 0.025 | 13.913 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | ALA | 0 | -0.013 | -0.003 | 16.574 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LYS | 1 | 0.935 | 0.963 | 14.705 | 18.168 | 18.168 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | GLU | -1 | -0.938 | -0.972 | 13.770 | -16.426 | -16.426 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | LYS | 1 | 0.829 | 0.901 | 18.041 | 12.117 | 12.117 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | VAL | 0 | 0.011 | 0.007 | 21.209 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | SER | 0 | 0.007 | 0.001 | 19.383 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | GLU | -1 | -0.868 | -0.919 | 21.473 | -11.520 | -11.520 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | LEU | 0 | -0.026 | -0.015 | 23.359 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | LEU | 0 | -0.103 | -0.036 | 22.876 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.860 | 0.935 | 20.006 | 12.520 | 12.520 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | THR | 0 | -0.010 | -0.036 | 27.176 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.938 | -0.964 | 30.154 | -9.172 | -9.172 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | SER | 0 | -0.018 | -0.002 | 32.611 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | GLU | -1 | -0.951 | -0.950 | 32.376 | -8.664 | -8.664 | 0.000 | 0.000 | 0.000 | 0.000 |