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: 4Q6VN
Calculation Name: 1GL2-D-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1GL2
Chain ID: D
UniProt ID: O70439
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 55 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -212590.766626 |
|---|---|
| FMO2-HF: Nuclear repulsion | 190833.079963 |
| FMO2-HF: Total energy | -21757.686662 |
| FMO2-MP2: Total energy | -21820.944817 |
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(D:152:ASP)
Summations of interaction energy for
fragment #1(D:152:ASP)
| 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. |
| -59.662 | -58.286 | 15.155 | -8.459 | -8.073 | -0.107 |
Interaction energy analysis for fragmet #1(D:152:ASP)
| 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 | D | 154 | GLY | 0 | -0.003 | 0.000 | 3.598 | -4.529 | -3.260 | 0.003 | -0.242 | -1.030 | 0.003 |
| 4 | D | 155 | LEU | 0 | 0.005 | -0.006 | 2.488 | 0.614 | 1.948 | 0.198 | -0.510 | -1.022 | -0.002 |
| 5 | D | 156 | ASP | -1 | -0.823 | -0.891 | 1.929 | -70.603 | -72.060 | 14.955 | -7.626 | -5.872 | -0.108 |
| 6 | D | 157 | ALA | 0 | -0.002 | -0.006 | 4.275 | 5.012 | 5.242 | -0.001 | -0.081 | -0.149 | 0.000 |
| 7 | D | 158 | LEU | 0 | 0.005 | 0.003 | 7.383 | 1.478 | 1.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | D | 159 | SER | 0 | 0.007 | 0.004 | 6.965 | 2.518 | 2.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | D | 160 | SER | 0 | 0.003 | 0.000 | 8.655 | 1.780 | 1.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | D | 161 | ILE | 0 | -0.045 | -0.026 | 10.667 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | D | 162 | ILE | 0 | 0.020 | 0.003 | 11.786 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | D | 163 | SER | 0 | -0.024 | -0.003 | 12.449 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | D | 164 | ARG | 1 | 0.964 | 0.978 | 14.015 | 3.419 | 3.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | D | 165 | GLN | 0 | 0.015 | 0.008 | 16.543 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | D | 166 | LYS | 1 | 0.899 | 0.953 | 17.307 | 2.858 | 2.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | D | 167 | GLN | 0 | 0.000 | 0.008 | 18.693 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | D | 168 | MET | 0 | 0.025 | 0.004 | 20.376 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | D | 169 | GLY | 0 | 0.019 | 0.015 | 21.972 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | D | 170 | GLN | 0 | -0.018 | -0.014 | 21.553 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | D | 171 | GLU | -1 | -0.950 | -0.970 | 23.855 | -1.514 | -1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | D | 172 | ILE | 0 | -0.002 | -0.009 | 25.567 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | D | 173 | GLY | 0 | -0.010 | 0.001 | 27.680 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | D | 174 | ASN | 0 | 0.011 | -0.002 | 28.358 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | D | 175 | GLU | -1 | -0.850 | -0.899 | 30.931 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | D | 176 | LEU | 0 | -0.039 | -0.028 | 31.038 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | D | 177 | ASP | -1 | -0.921 | -0.944 | 33.523 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | D | 178 | GLU | -1 | -0.943 | -0.978 | 35.368 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | D | 179 | GLN | 0 | -0.101 | -0.075 | 35.942 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | D | 180 | ASN | 0 | -0.074 | -0.046 | 37.054 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | D | 181 | GLU | -1 | -0.930 | -0.957 | 39.611 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | D | 182 | ILE | 0 | -0.027 | -0.014 | 40.012 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | D | 183 | ILE | 0 | -0.042 | -0.022 | 40.992 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | D | 184 | ASP | -1 | -0.903 | -0.945 | 44.391 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | D | 185 | ASP | -1 | -0.898 | -0.937 | 46.005 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | D | 186 | LEU | 0 | -0.032 | -0.025 | 45.636 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | D | 187 | ALA | 0 | -0.013 | 0.003 | 48.603 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | D | 188 | ASN | 0 | -0.004 | -0.013 | 49.703 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | D | 189 | LEU | 0 | -0.043 | -0.020 | 50.130 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | D | 190 | VAL | 0 | -0.036 | -0.007 | 52.320 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | D | 191 | GLU | -1 | -0.951 | -0.965 | 54.584 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | D | 192 | ASN | 0 | -0.010 | -0.020 | 55.712 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | D | 193 | THR | 0 | -0.089 | -0.054 | 56.651 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | D | 194 | ASP | -1 | -0.848 | -0.925 | 58.817 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | D | 195 | GLU | -1 | -0.858 | -0.934 | 60.632 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | D | 196 | LYS | 1 | 0.925 | 0.971 | 61.605 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | D | 197 | LEU | 0 | 0.003 | 0.004 | 61.164 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | D | 198 | ARG | 1 | 0.840 | 0.923 | 62.387 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | D | 199 | THR | 0 | -0.052 | -0.032 | 66.630 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | D | 200 | GLU | -1 | -0.826 | -0.883 | 67.075 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | D | 201 | ALA | 0 | -0.002 | 0.000 | 68.653 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | D | 202 | ARG | 1 | 0.934 | 0.960 | 70.411 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | D | 203 | ARG | 1 | 0.775 | 0.850 | 70.352 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | D | 204 | VAL | 0 | -0.029 | -0.007 | 72.095 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | D | 205 | THR | 0 | -0.096 | -0.050 | 74.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | D | 206 | LEU | -1 | -0.969 | -0.956 | 76.808 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |