FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: Q1J3Y
Calculation Name: 2HQL-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2HQL
Chain ID: A
UniProt ID: P75224
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.
Apendix: None
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 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 104 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -814124.902305 |
|---|---|
| FMO2-HF: Nuclear repulsion | 770935.893042 |
| FMO2-HF: Total energy | -43189.009263 |
| FMO2-MP2: Total energy | -43316.314597 |
3D Structure
Ligand structure
Ligand Interaction
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| 1.171 | 3.065 | 0.012 | -0.648 | -1.257 | 0.001 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | 3 | ASN | 0 | -0.034 | -0.030 | 3.501 | -0.161 | 1.660 | 0.013 | -0.642 | -1.191 | 0.001 |
| 4 | A | 4 | ARG | 1 | 0.933 | 0.970 | 5.258 | 0.164 | 0.237 | -0.001 | -0.006 | -0.066 | 0.000 |
| 5 | A | 5 | VAL | 0 | -0.002 | 0.014 | 8.571 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PHE | 0 | 0.040 | 0.008 | 11.986 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LEU | 0 | -0.041 | -0.008 | 15.449 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLU | -1 | -0.899 | -0.961 | 18.319 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.000 | -0.009 | 21.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLU | -1 | -0.934 | -0.979 | 24.487 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ILE | 0 | -0.039 | -0.040 | 25.523 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLU | -1 | -0.883 | -0.954 | 26.920 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | SER | 0 | -0.055 | -0.025 | 27.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | SER | 0 | 0.000 | -0.016 | 25.788 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | CYS | 0 | -0.044 | -0.020 | 25.649 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TRP | 0 | -0.007 | -0.007 | 24.072 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | SER | 0 | 0.020 | 0.018 | 23.148 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | 0.075 | 0.018 | 25.300 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.915 | 0.960 | 26.034 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LYS | 1 | 0.948 | 0.975 | 25.743 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | THR | 0 | -0.010 | 0.001 | 20.298 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLY | 0 | 0.025 | 0.015 | 20.317 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | PHE | 0 | -0.025 | 0.004 | 20.966 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | LEU | 0 | 0.017 | -0.010 | 20.143 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | VAL | 0 | 0.026 | 0.019 | 21.437 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | -0.016 | 0.000 | 21.795 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ILE | 0 | -0.046 | 0.026 | 21.611 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LYS | 1 | 0.983 | 1.009 | 23.547 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLN | 0 | -0.036 | -0.032 | 20.756 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | MET | 0 | -0.034 | -0.014 | 24.859 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.903 | 0.947 | 22.849 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PHE | 0 | 0.040 | 0.014 | 27.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PHE | 0 | -0.013 | -0.010 | 28.406 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.013 | 0.015 | 30.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLU | -1 | -0.908 | -0.958 | 33.357 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ARG | 1 | 0.886 | 0.949 | 33.891 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | LEU | 0 | 0.015 | 0.011 | 31.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | PHE | 0 | -0.045 | -0.022 | 28.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | THR | 0 | -0.061 | -0.055 | 27.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ASP | -1 | -0.757 | -0.850 | 22.242 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | TYR | 0 | -0.006 | -0.016 | 23.364 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | TYR | 0 | 0.002 | 0.003 | 17.845 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | VAL | 0 | 0.012 | 0.013 | 18.667 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ILE | 0 | 0.004 | 0.005 | 17.095 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | TYR | 0 | 0.015 | 0.002 | 12.822 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ALA | 0 | 0.059 | 0.038 | 16.615 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ASN | 0 | -0.003 | -0.031 | 16.234 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.019 | 0.006 | 18.562 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLN | 0 | 0.035 | 0.003 | 20.851 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LEU | 0 | 0.089 | 0.045 | 16.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ALA | 0 | -0.022 | 0.006 | 20.601 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | TYR | 0 | 0.001 | -0.020 | 21.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLU | -1 | -0.964 | -0.966 | 21.837 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LEU | 0 | 0.014 | 0.022 | 20.136 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLU | -1 | -0.852 | -0.928 | 23.603 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | LYS | 1 | 0.908 | 0.947 | 26.817 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | HIS | 0 | -0.022 | -0.024 | 25.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | THR | 0 | 0.022 | 0.015 | 25.808 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LYS | 1 | 0.876 | 0.952 | 28.232 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | LYS | 1 | 0.898 | 0.959 | 30.682 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | TYR | 0 | -0.059 | -0.028 | 28.097 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LYS | 1 | 1.004 | 1.009 | 30.045 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | THR | 0 | 0.034 | 0.044 | 27.005 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ILE | 0 | 0.004 | -0.013 | 21.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | SER | 0 | 0.070 | 0.038 | 21.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ILE | 0 | -0.046 | -0.040 | 15.569 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLU | -1 | -0.900 | -0.954 | 10.952 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | GLY | 0 | 0.024 | -0.008 | 11.780 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ILE | 0 | -0.011 | 0.010 | 6.105 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LEU | 0 | 0.023 | 0.012 | 8.337 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ARG | 1 | 0.829 | 0.908 | 5.658 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | THR | 0 | 0.016 | -0.009 | 10.122 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | TYR | 0 | -0.017 | 0.000 | 12.527 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | LEU | 0 | 0.009 | 0.003 | 15.256 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLU | -1 | -0.932 | -0.947 | 17.016 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ARG | 1 | 0.918 | 0.920 | 20.398 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LYS | 1 | 0.947 | 0.995 | 21.734 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | SER | 0 | 0.002 | -0.003 | 21.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLU | -1 | -0.856 | -0.941 | 18.669 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ILE | 0 | -0.044 | -0.003 | 18.052 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TRP | 0 | 0.021 | 0.003 | 12.318 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LYS | 1 | 0.918 | 0.972 | 15.356 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | THR | 0 | 0.052 | 0.015 | 12.803 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | THR | 0 | -0.061 | -0.017 | 13.454 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ILE | 0 | 0.007 | -0.001 | 12.421 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.855 | -0.910 | 9.969 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ILE | 0 | -0.036 | -0.026 | 11.985 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | VAL | 0 | -0.016 | 0.006 | 9.981 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LYS | 1 | 0.900 | 0.940 | 13.355 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ILE | 0 | 0.052 | 0.037 | 16.422 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | PHE | 0 | -0.023 | -0.023 | 16.893 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ASN | 0 | 0.016 | 0.004 | 21.974 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.043 | 0.028 | 25.756 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LYS | 1 | 0.902 | 0.946 | 27.378 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ASN | 0 | -0.067 | -0.046 | 25.334 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | GLU | -1 | -0.898 | -0.926 | 25.605 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ILE | 0 | -0.073 | -0.031 | 19.249 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | VAL | 0 | 0.055 | 0.008 | 20.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ILE | 0 | -0.063 | -0.027 | 15.353 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ASP | -1 | -0.839 | -0.905 | 17.034 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | TYR | 0 | -0.116 | -0.060 | 13.776 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LYS | 1 | 0.922 | 0.951 | 14.473 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLU | -1 | -0.885 | -0.947 | 14.175 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ILE | 0 | -0.022 | 0.005 | 13.113 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |