![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3QLJL
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 | OptH |
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 | -513772.153292 |
---|---|
FMO2-HF: Nuclear repulsion | 481779.540614 |
FMO2-HF: Total energy | -31992.612678 |
FMO2-MP2: Total energy | -32084.012841 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020883/ligand_interaction/ligand_F020883.png)
Ligand Interaction
![ligand interaction](./Kdata/F020883/ligand_interaction/ligand_interaction_F020883.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. |
-7.211 | -3.428 | 0.026 | -1.848 | -1.959 | 0.004 |
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 | -0.017 | -0.003 | 3.782 | -1.028 | 1.394 | -0.019 | -1.288 | -1.115 | 0.006 |
4 | A | 5 | GLN | 0 | -0.010 | -0.023 | 6.023 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | THR | 0 | -0.044 | -0.008 | 9.277 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ASP | -1 | -0.859 | -0.932 | 12.446 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ALA | 0 | -0.068 | -0.028 | 15.526 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ASP | -1 | -0.813 | -0.891 | 16.182 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | PHE | 0 | -0.080 | -0.056 | 14.273 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | LEU | 0 | -0.020 | -0.020 | 16.598 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.022 | 0.001 | 13.949 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | VAL | 0 | -0.010 | -0.027 | 15.697 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLY | 0 | 0.064 | 0.023 | 16.143 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ASP | -1 | -0.981 | -1.004 | 18.025 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | ASP | -1 | -0.887 | -0.912 | 19.403 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | THR | 0 | 0.036 | -0.015 | 19.241 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.114 | -0.071 | 21.033 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ARG | 1 | 0.907 | 0.940 | 19.325 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | TYR | 0 | -0.030 | 0.004 | 17.038 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.951 | -0.976 | 19.001 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.941 | -0.973 | 20.999 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | VAL | 0 | 0.034 | 0.021 | 14.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | MET | 0 | 0.002 | 0.004 | 14.766 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | LYS | 1 | 0.940 | 0.976 | 18.013 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | THR | 0 | -0.111 | -0.056 | 16.998 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | PHE | 0 | 0.018 | 0.019 | 12.084 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASP | -1 | -0.926 | -0.961 | 17.339 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | THR | 0 | 0.074 | 0.027 | 16.175 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | VAL | 0 | -0.023 | -0.002 | 17.110 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLU | -1 | -0.995 | -0.994 | 19.671 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | ALA | 0 | -0.045 | -0.030 | 22.709 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | 0.032 | 0.017 | 19.969 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ARG | 1 | 0.904 | 0.946 | 22.840 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | LYS | 1 | 1.009 | 1.022 | 23.969 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.022 | -0.015 | 24.712 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ASP | -1 | -0.936 | -0.967 | 26.458 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.101 | -0.060 | 27.908 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ASP | -1 | -0.838 | -0.933 | 24.882 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ASP | -1 | -0.846 | -0.919 | 25.152 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ARG | 1 | 0.788 | 0.918 | 21.263 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | VAL | 0 | -0.008 | 0.005 | 20.428 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | TYR | 0 | 0.015 | 0.000 | 19.741 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | MET | 0 | -0.027 | -0.018 | 19.592 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | 0.003 | 0.004 | 16.700 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.029 | -0.024 | 19.417 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LEU | 0 | 0.019 | -0.005 | 16.149 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LYS | 1 | 0.887 | 0.958 | 20.368 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLN | 0 | 0.023 | -0.009 | 21.642 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLY | 0 | -0.082 | -0.028 | 22.216 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | -0.057 | -0.027 | 19.009 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | 0.021 | 0.019 | 13.197 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PHE | 0 | -0.013 | 0.006 | 10.847 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.014 | -0.012 | 10.210 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | -0.016 | 0.002 | 7.256 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASN | 0 | 0.004 | -0.022 | 6.308 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.015 | 0.008 | 4.573 | -1.202 | -1.200 | -0.001 | -0.024 | 0.024 | 0.000 |
57 | A | 58 | GLY | 0 | 0.042 | 0.022 | 3.101 | -1.550 | -1.026 | 0.038 | -0.237 | -0.324 | 0.000 |
58 | A | 59 | ILE | 0 | 0.025 | -0.008 | 4.039 | 1.747 | 2.000 | 0.000 | -0.036 | -0.217 | 0.000 |
59 | A | 60 | GLU | -1 | -0.910 | -0.958 | 3.758 | -3.031 | -2.449 | 0.008 | -0.263 | -0.327 | -0.002 |
60 | A | 61 | GLU | -1 | -0.878 | -0.923 | 5.867 | -1.218 | -1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | 0.045 | 0.020 | 7.683 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ARG | 1 | 0.869 | 1.016 | 7.556 | 1.218 | 1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | LEU | 0 | -0.047 | -0.023 | 10.367 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | LEU | 0 | -0.034 | -0.019 | 11.780 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | THR | 0 | -0.117 | -0.106 | 13.327 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | GLY | 0 | -0.033 | -0.011 | 15.025 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ASP | -1 | -0.703 | -0.848 | 15.299 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.061 | -0.053 | 13.269 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.061 | -0.031 | 13.221 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.007 | 0.016 | 11.213 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLU | -1 | -0.964 | -0.987 | 11.640 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.017 | 0.000 | 9.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | GLN | 0 | -0.005 | -0.003 | 12.258 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.021 | 0.009 | 14.478 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | MET | 0 | 0.031 | 0.023 | 16.752 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ILE | 0 | -0.011 | -0.003 | 20.357 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.022 | 0.015 | 23.009 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | PRO | 0 | -0.024 | -0.019 | 26.344 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | THR | 0 | 0.002 | -0.013 | 28.795 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | THR | 0 | -0.038 | 0.003 | 24.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |