![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LJYN9
Calculation Name: 2ZUG-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2ZUG
Chain ID: A
UniProt ID: Q91LD0
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 80 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -513882.818292 |
---|---|
FMO2-HF: Nuclear repulsion | 481889.393466 |
FMO2-HF: Total energy | -31993.424826 |
FMO2-MP2: Total energy | -32084.720082 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020882/ligand_interaction/ligand_F020882.png)
Ligand Interaction
![ligand interaction](./Kdata/F020882/ligand_interaction/ligand_interaction_F020882.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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
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. |
-6.131 | -2.938 | 0.018 | -1.519 | -1.691 | 0.005 |
Interaction energy analysis for fragmet #1(A:2:ALA)
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 | 4 | PHE | 0 | -0.014 | -0.002 | 3.782 | -0.861 | 1.426 | -0.020 | -1.187 | -1.079 | 0.005 |
4 | A | 5 | GLN | 0 | -0.002 | -0.017 | 6.120 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | THR | 0 | -0.028 | 0.001 | 9.384 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASP | -1 | -0.848 | -0.913 | 12.549 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ALA | 0 | -0.074 | -0.026 | 15.643 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASP | -1 | -0.763 | -0.879 | 16.272 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | PHE | 0 | -0.078 | -0.052 | 13.938 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | LEU | 0 | -0.017 | -0.022 | 16.571 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.014 | 0.000 | 13.550 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | -0.013 | -0.026 | 15.672 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLY | 0 | 0.044 | 0.016 | 16.129 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ASP | -1 | -0.949 | -0.992 | 18.011 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ASP | -1 | -0.890 | -0.912 | 19.390 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | THR | 0 | 0.014 | -0.013 | 19.216 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.113 | -0.073 | 21.004 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ARG | 1 | 0.901 | 0.931 | 19.294 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | TYR | 0 | -0.012 | 0.017 | 16.782 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.868 | -0.925 | 19.049 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.903 | -0.944 | 21.261 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.041 | 0.019 | 14.902 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | MET | 0 | -0.008 | 0.000 | 14.688 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.840 | 0.919 | 18.034 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | -0.116 | -0.058 | 16.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | 0.019 | 0.018 | 11.883 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASP | -1 | -0.905 | -0.951 | 17.372 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | 0.074 | 0.039 | 16.167 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | -0.015 | 0.003 | 17.085 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLU | -1 | -0.960 | -0.981 | 19.635 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | -0.049 | -0.031 | 22.656 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | 0.025 | 0.010 | 20.080 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ARG | 1 | 0.905 | 0.954 | 22.791 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LYS | 1 | 0.929 | 0.972 | 23.930 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.011 | -0.009 | 24.726 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ASP | -1 | -0.956 | -0.982 | 26.428 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.072 | -0.043 | 27.970 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ASP | -1 | -0.807 | -0.887 | 25.138 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ASP | -1 | -0.804 | -0.900 | 25.130 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ARG | 1 | 0.785 | 0.896 | 21.272 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | -0.025 | -0.010 | 20.408 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | TYR | 0 | 0.017 | 0.006 | 19.659 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | MET | 0 | -0.015 | -0.012 | 19.557 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | -0.007 | -0.001 | 16.635 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.036 | -0.014 | 19.372 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LEU | 0 | 0.003 | -0.016 | 16.010 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LYS | 1 | 0.836 | 0.920 | 20.460 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLN | 0 | 0.010 | -0.010 | 21.744 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLY | 0 | -0.079 | -0.031 | 22.309 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.053 | -0.025 | 18.894 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | 0.001 | -0.010 | 13.325 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PHE | 0 | -0.015 | 0.004 | 10.667 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.007 | -0.015 | 10.150 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | -0.024 | 0.004 | 7.187 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASN | 0 | 0.002 | -0.021 | 6.336 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.017 | 0.006 | 4.571 | -1.298 | -1.306 | -0.001 | -0.026 | 0.035 | 0.000 |
57 | A | 58 | GLY | 0 | 0.025 | 0.010 | 3.153 | -1.505 | -0.986 | 0.041 | -0.240 | -0.319 | 0.000 |
58 | A | 59 | ILE | 0 | 0.025 | -0.006 | 4.113 | 1.527 | 1.765 | -0.001 | -0.033 | -0.205 | 0.000 |
59 | A | 60 | GLU | -1 | -0.876 | -0.942 | 4.098 | -1.492 | -1.335 | -0.001 | -0.033 | -0.123 | 0.000 |
60 | A | 61 | GLU | -1 | -0.869 | -0.922 | 5.925 | -1.368 | -1.368 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | 0.030 | 0.018 | 7.713 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ARG | 1 | 0.838 | 0.938 | 7.825 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LEU | 0 | -0.052 | -0.026 | 10.402 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | -0.046 | -0.021 | 11.543 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | THR | 0 | -0.079 | -0.050 | 13.640 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLY | 0 | -0.023 | -0.003 | 15.062 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ASP | -1 | -0.724 | -0.850 | 15.343 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.069 | -0.045 | 13.225 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.070 | -0.067 | 13.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.013 | 0.014 | 11.254 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLU | -1 | -0.906 | -0.942 | 11.621 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.006 | 0.004 | 9.067 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLN | 0 | -0.062 | -0.034 | 12.244 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.031 | 0.015 | 14.708 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | MET | 0 | 0.022 | 0.019 | 16.811 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ILE | 0 | -0.022 | -0.006 | 20.419 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.030 | 0.017 | 23.064 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | PRO | 0 | -0.025 | -0.019 | 26.405 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | THR | 0 | -0.001 | -0.008 | 28.839 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | THR | 0 | -0.032 | -0.001 | 24.862 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |