![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9GZ82
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 | 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 | 80 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -514551.942445 |
---|---|
FMO2-HF: Nuclear repulsion | 482558.116352 |
FMO2-HF: Total energy | -31993.826093 |
FMO2-MP2: Total energy | -32085.095723 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020881/ligand_interaction/ligand_F020881.png)
Ligand Interaction
![ligand interaction](./Kdata/F020881/ligand_interaction/ligand_interaction_F020881.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. |
-6.632 | -3.529 | 0.075 | -1.501 | -1.678 | 0 |
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 | 0.004 | 0.012 | 3.881 | -0.446 | 1.100 | -0.008 | -0.778 | -0.760 | 0.004 |
4 | A | 5 | GLN | 0 | -0.018 | -0.024 | 6.447 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | THR | 0 | -0.049 | -0.019 | 9.698 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASP | -1 | -0.834 | -0.902 | 13.106 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ALA | 0 | -0.060 | -0.024 | 16.265 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASP | -1 | -0.752 | -0.875 | 16.803 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | PHE | 0 | -0.066 | -0.035 | 14.405 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | LEU | 0 | -0.017 | -0.011 | 17.067 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | 0.000 | 0.007 | 13.612 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | -0.023 | -0.028 | 15.772 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLY | 0 | 0.073 | 0.034 | 16.187 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ASP | -1 | -0.910 | -0.974 | 18.228 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ASP | -1 | -0.884 | -0.909 | 19.795 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | THR | 0 | 0.014 | -0.004 | 19.713 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.110 | -0.067 | 21.254 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ARG | 1 | 0.877 | 0.920 | 19.236 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | TYR | 0 | -0.015 | -0.009 | 16.961 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.869 | -0.932 | 19.081 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.921 | -0.942 | 21.145 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.059 | 0.023 | 14.682 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | MET | 0 | -0.001 | 0.014 | 14.438 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.829 | 0.910 | 17.795 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | -0.097 | -0.056 | 16.652 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | -0.012 | 0.004 | 11.565 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASP | -1 | -0.860 | -0.930 | 17.085 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | 0.021 | 0.009 | 16.162 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | 0.013 | 0.020 | 17.358 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLU | -1 | -0.955 | -0.976 | 19.964 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | -0.045 | -0.028 | 23.043 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | 0.020 | 0.011 | 20.550 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ARG | 1 | 0.800 | 0.887 | 23.160 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LYS | 1 | 0.866 | 0.927 | 24.070 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | 0.014 | 0.003 | 24.804 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ASP | -1 | -0.870 | -0.925 | 26.450 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.059 | -0.033 | 28.457 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ASP | -1 | -0.814 | -0.898 | 25.179 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ASP | -1 | -0.804 | -0.885 | 25.351 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ARG | 1 | 0.813 | 0.906 | 21.746 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | -0.007 | 0.004 | 20.639 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | TYR | 0 | -0.018 | -0.015 | 19.896 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | MET | 0 | -0.016 | -0.005 | 19.706 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | -0.007 | -0.005 | 16.996 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.044 | -0.023 | 19.562 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LEU | 0 | 0.004 | 0.001 | 16.726 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LYS | 1 | 0.808 | 0.892 | 20.796 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLN | 0 | -0.010 | -0.017 | 22.241 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLY | 0 | -0.043 | -0.026 | 22.130 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.063 | -0.016 | 19.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | -0.028 | -0.039 | 13.469 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PHE | 0 | 0.016 | 0.021 | 11.103 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | -0.021 | -0.025 | 10.394 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | 0.002 | 0.010 | 7.118 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASN | 0 | -0.009 | -0.001 | 6.350 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.061 | 0.024 | 4.079 | -0.667 | -0.589 | -0.001 | -0.029 | -0.049 | 0.000 |
57 | A | 58 | GLY | 0 | 0.008 | 0.009 | 3.116 | -2.789 | -1.650 | 0.085 | -0.648 | -0.575 | -0.004 |
58 | A | 59 | ILE | 0 | 0.018 | -0.009 | 4.005 | 1.495 | 1.730 | 0.000 | -0.032 | -0.203 | 0.000 |
59 | A | 60 | GLU | -1 | -0.854 | -0.929 | 4.403 | -1.704 | -1.599 | -0.001 | -0.014 | -0.091 | 0.000 |
60 | A | 61 | GLU | -1 | -0.886 | -0.925 | 5.904 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | 0.039 | 0.015 | 7.655 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ARG | 1 | 0.818 | 0.912 | 7.985 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LEU | 0 | -0.038 | -0.019 | 10.262 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | -0.050 | -0.029 | 11.406 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | THR | 0 | -0.060 | -0.034 | 13.711 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLY | 0 | -0.022 | -0.005 | 15.038 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ASP | -1 | -0.753 | -0.838 | 15.169 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.044 | -0.039 | 12.880 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.074 | -0.065 | 13.185 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.012 | 0.020 | 11.419 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLU | -1 | -0.913 | -0.943 | 11.597 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.002 | -0.004 | 9.295 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLN | 0 | -0.059 | -0.036 | 12.501 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.023 | 0.010 | 15.165 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | MET | 0 | 0.011 | 0.010 | 17.267 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ILE | 0 | -0.004 | -0.002 | 20.880 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.017 | 0.006 | 23.548 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | PRO | 0 | -0.009 | -0.009 | 27.105 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | THR | 0 | -0.017 | -0.003 | 29.156 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | THR | 0 | -0.032 | -0.007 | 25.223 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |