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: 7KMVK
Calculation Name: 2CQU-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2CQU
Chain ID: A
UniProt ID: O75521
Base Structure: SolutionNMR
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 116 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -776776.625686 |
|---|---|
| FMO2-HF: Nuclear repulsion | 732479.379675 |
| FMO2-HF: Total energy | -44297.24601 |
| FMO2-MP2: Total energy | -44423.897575 |
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:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
| 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. |
| 26.491 | 27.226 | -0.005 | -0.248 | -0.482 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLY)
| 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 | SER | 0 | -0.018 | -0.022 | 3.841 | 1.792 | 2.527 | -0.005 | -0.248 | -0.482 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.006 | 0.013 | 6.675 | 1.670 | 1.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | SER | 0 | -0.028 | -0.011 | 9.726 | -1.426 | -1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | 0.024 | 0.018 | 12.104 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.093 | 0.022 | 15.011 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | MET | 0 | -0.061 | -0.011 | 12.515 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASN | 0 | -0.003 | -0.002 | 15.152 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 0.990 | 0.988 | 16.896 | 16.341 | 16.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | THR | 0 | 0.048 | 0.019 | 20.376 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ALA | 0 | -0.012 | -0.003 | 23.092 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | MET | 0 | 0.015 | 0.020 | 23.872 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ARG | 1 | 0.903 | 0.939 | 23.676 | 11.072 | 11.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | 0.023 | 0.028 | 25.311 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | SER | 0 | 0.031 | 0.020 | 27.138 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLN | 0 | 0.023 | -0.006 | 30.659 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LYS | 1 | 0.966 | 0.987 | 32.601 | 8.542 | 8.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.818 | -0.912 | 28.538 | -10.884 | -10.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | PHE | 0 | -0.010 | -0.006 | 27.502 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | GLU | -1 | -0.887 | -0.952 | 30.711 | -8.655 | -8.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ASN | 0 | -0.006 | -0.006 | 33.730 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | SER | 0 | 0.056 | 0.019 | 29.094 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | MET | 0 | -0.055 | -0.036 | 31.212 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ASN | 0 | 0.010 | 0.003 | 32.204 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLN | 0 | 0.044 | 0.016 | 31.818 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | VAL | 0 | -0.054 | -0.029 | 29.644 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LYS | 1 | 0.874 | 0.935 | 32.499 | 9.046 | 9.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | 0.014 | 0.021 | 36.229 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LEU | 0 | -0.052 | -0.002 | 31.644 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | LYS | 1 | 0.936 | 0.957 | 35.884 | 7.911 | 7.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LYS | 1 | 0.973 | 0.986 | 33.062 | 9.558 | 9.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ASP | -1 | -0.899 | -0.948 | 33.456 | -9.435 | -9.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | PRO | 0 | -0.023 | -0.010 | 27.891 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLY | 0 | 0.094 | 0.056 | 27.832 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ASN | 0 | -0.027 | -0.050 | 28.686 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLU | -1 | -0.915 | -0.950 | 22.353 | -14.035 | -14.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | VAL | 0 | 0.029 | 0.013 | 24.128 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LYS | 1 | 0.948 | 0.966 | 25.650 | 10.168 | 10.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | -0.042 | -0.008 | 25.360 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.977 | 0.998 | 19.552 | 15.390 | 15.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LEU | 0 | 0.031 | 0.014 | 23.640 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | TYR | 0 | -0.034 | -0.015 | 26.394 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ALA | 0 | 0.016 | 0.010 | 23.038 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | LEU | 0 | 0.017 | 0.012 | 20.885 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | TYR | 0 | 0.012 | 0.011 | 24.668 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LYS | 1 | 0.831 | 0.930 | 27.684 | 9.998 | 9.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLN | 0 | -0.020 | -0.017 | 22.292 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ALA | 0 | -0.001 | -0.022 | 25.694 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | THR | 0 | -0.073 | -0.042 | 27.689 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLU | -1 | -0.814 | -0.892 | 29.663 | -9.173 | -9.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLY | 0 | -0.060 | -0.028 | 26.559 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | PRO | 0 | 0.027 | 0.007 | 23.897 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | CYS | 0 | -0.019 | -0.002 | 24.257 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ASN | 0 | 0.007 | 0.008 | 26.025 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | MET | 0 | -0.025 | 0.010 | 28.907 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | PRO | 0 | 0.045 | 0.016 | 29.714 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | LYS | 1 | 0.937 | 0.975 | 26.507 | 11.026 | 11.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | PRO | 0 | -0.010 | 0.009 | 29.587 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLY | 0 | 0.043 | 0.015 | 31.723 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | VAL | 0 | -0.028 | -0.032 | 31.400 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | PHE | 0 | 0.042 | 0.017 | 33.382 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASP | -1 | -0.881 | -0.910 | 34.683 | -8.478 | -8.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | LEU | 0 | 0.002 | -0.015 | 31.824 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ILE | 0 | -0.012 | -0.008 | 31.319 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASN | 0 | 0.030 | 0.007 | 31.722 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | LYS | 1 | 0.860 | 0.921 | 26.313 | 11.274 | 11.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ALA | 0 | 0.045 | 0.025 | 26.966 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LYS | 1 | 0.926 | 0.966 | 26.279 | 9.610 | 9.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | TRP | 0 | -0.004 | -0.007 | 24.256 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ASP | -1 | -0.840 | -0.929 | 22.783 | -12.954 | -12.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ALA | 0 | -0.017 | 0.002 | 21.863 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | TRP | 0 | 0.002 | -0.027 | 21.965 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASN | 0 | -0.002 | -0.012 | 21.417 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | -0.017 | 0.001 | 17.711 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | -0.031 | -0.005 | 17.341 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLY | 0 | 0.033 | 0.023 | 18.634 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | SER | 0 | -0.019 | -0.026 | 19.264 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | -0.037 | 0.012 | 17.227 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | PRO | 0 | 0.049 | 0.027 | 20.033 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LYS | 1 | 0.936 | 0.958 | 23.151 | 10.225 | 10.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | GLU | -1 | -0.914 | -0.951 | 24.448 | -11.238 | -11.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.027 | -0.017 | 19.767 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | 0.015 | 0.010 | 21.782 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ARG | 1 | 0.970 | 0.975 | 23.210 | 10.367 | 10.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLN | 0 | 0.023 | 0.010 | 21.114 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ASN | 0 | -0.006 | -0.022 | 17.379 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | TYR | 0 | -0.006 | 0.009 | 21.195 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | -0.006 | -0.013 | 24.630 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASP | -1 | -0.957 | -0.958 | 19.567 | -16.089 | -16.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | 0.003 | 0.005 | 21.146 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | VAL | 0 | -0.018 | -0.026 | 23.077 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | SER | 0 | 0.017 | 0.000 | 25.066 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | SER | 0 | -0.056 | -0.014 | 22.115 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.100 | -0.036 | 24.153 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | SER | 0 | -0.035 | -0.019 | 27.162 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PRO | 0 | 0.001 | 0.007 | 28.484 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | SER | 0 | -0.024 | -0.011 | 29.561 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LEU | 0 | 0.006 | -0.011 | 29.084 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLU | -1 | -0.935 | -0.950 | 31.685 | -8.783 | -8.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | SER | 0 | 0.020 | -0.001 | 29.654 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | SER | 0 | -0.032 | -0.006 | 32.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | SER | 0 | -0.063 | -0.030 | 30.885 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | GLN | 0 | 0.011 | -0.002 | 33.600 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | VAL | 0 | -0.044 | -0.028 | 35.450 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLU | -1 | -0.913 | -0.945 | 38.129 | -7.118 | -7.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | PRO | 0 | -0.039 | -0.025 | 40.424 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLY | 0 | 0.026 | 0.022 | 41.499 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | THR | 0 | -0.067 | -0.056 | 44.244 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ASP | -1 | -0.883 | -0.923 | 43.914 | -7.147 | -7.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | SER | 0 | -0.039 | -0.018 | 45.983 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | -0.010 | 0.000 | 48.272 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | PRO | 0 | -0.038 | -0.023 | 48.509 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | SER | 0 | -0.017 | -0.021 | 50.886 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | SER | 0 | -0.026 | -0.018 | 54.679 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLY | -1 | -0.939 | -0.948 | 57.337 | -5.184 | -5.184 | 0.000 | 0.000 | 0.000 | 0.000 |