FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37450
Number of unique PDB entries: 7783
FMODB ID: JLQK9
Calculation Name: 1QQP-4-Xray372
Preferred Name:
Target Type:
Ligand Name: 2-deoxy-6-o-sulfo-2-(sulfoamino)-alpha-d-glucopyranose
ligand 3-letter code: SGN
PDB ID: 1QQP
Chain ID: 4
UniProt ID: P03305
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 46 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -139924.732886 |
|---|---|
| FMO2-HF: Nuclear repulsion | 121961.309499 |
| FMO2-HF: Total energy | -17963.423387 |
| FMO2-MP2: Total energy | -18014.544091 |
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(4:15:SER)
Summations of interaction energy for
fragment #1(4:15:SER)
| 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. |
| -2.852 | 0.058 | 0.017 | -1.513 | -1.412 | 0.007 |
Interaction energy analysis for fragmet #1(4:15:SER)
| 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 | 4 | 17 | ASN | 0 | -0.038 | -0.016 | 3.856 | -3.310 | -1.161 | -0.006 | -1.212 | -0.931 | 0.006 |
| 4 | 4 | 18 | THR | 0 | -0.016 | -0.023 | 3.324 | 1.097 | 1.741 | 0.024 | -0.271 | -0.396 | 0.001 |
| 5 | 4 | 19 | GLY | 0 | 0.033 | 0.010 | 4.213 | -0.676 | -0.559 | -0.001 | -0.030 | -0.085 | 0.000 |
| 6 | 4 | 20 | SER | 0 | -0.047 | -0.019 | 6.711 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | 4 | 21 | ILE | 0 | 0.028 | 0.013 | 7.969 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | 4 | 22 | ILE | 0 | -0.042 | -0.005 | 9.949 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | 4 | 23 | ASN | 0 | 0.019 | -0.003 | 10.247 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | 4 | 24 | ASN | 0 | -0.039 | -0.029 | 9.746 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | 4 | 25 | TYR | 0 | -0.011 | 0.002 | 11.617 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | 4 | 26 | TYR | 0 | -0.004 | 0.008 | 13.921 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | 4 | 27 | MET | 0 | 0.039 | 0.009 | 13.261 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | 4 | 28 | GLN | 0 | 0.065 | 0.020 | 8.648 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | 4 | 29 | GLN | 0 | 0.003 | -0.009 | 12.290 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | 4 | 30 | TYR | 0 | -0.033 | -0.015 | 15.061 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | 4 | 31 | GLN | 0 | -0.034 | 0.007 | 10.267 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | 4 | 32 | ASN | 0 | -0.025 | -0.024 | 8.099 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | 4 | 33 | SER | 0 | 0.040 | 0.031 | 11.467 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | 4 | 34 | MET | 0 | -0.036 | -0.013 | 11.773 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | 4 | 35 | ASP | -1 | -0.897 | -0.934 | 9.934 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | 4 | 36 | THR | 0 | -0.052 | -0.036 | 13.342 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | 4 | 37 | GLN | 0 | -0.023 | -0.011 | 13.750 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | 4 | 38 | LEU | 0 | 0.014 | 0.005 | 17.534 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | 4 | 39 | GLY | 0 | -0.009 | 0.004 | 20.535 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | 4 | 65 | ASN | 0 | 0.056 | 0.007 | 12.094 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | 4 | 66 | ASP | -1 | -0.818 | -0.903 | 11.583 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | 4 | 67 | TRP | 0 | 0.008 | -0.003 | 13.494 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | 4 | 68 | PHE | 0 | 0.051 | 0.015 | 15.469 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | 4 | 69 | SER | 0 | 0.050 | 0.031 | 13.673 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | 4 | 70 | LYS | 1 | 0.814 | 0.927 | 15.791 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | 4 | 71 | LEU | 0 | 0.004 | 0.009 | 18.651 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | 4 | 72 | ALA | 0 | 0.009 | 0.012 | 18.450 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | 4 | 73 | SER | 0 | -0.033 | -0.035 | 18.428 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | 4 | 74 | SER | 0 | -0.100 | -0.053 | 21.057 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | 4 | 75 | ALA | 0 | 0.008 | 0.011 | 23.937 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | 4 | 76 | PHE | 0 | -0.017 | -0.004 | 25.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | 4 | 77 | SER | 0 | -0.019 | -0.016 | 27.265 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | 4 | 78 | GLY | 0 | 0.001 | 0.007 | 29.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | 4 | 79 | LEU | 0 | -0.020 | -0.012 | 33.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | 4 | 80 | PHE | 0 | -0.007 | -0.010 | 37.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | 4 | 81 | GLY | 0 | 0.020 | 0.007 | 38.864 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | 4 | 82 | ALA | 0 | -0.018 | -0.002 | 41.721 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | 4 | 83 | LEU | 0 | 0.026 | 0.013 | 40.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | 4 | 84 | LEU | 0 | 0.013 | 0.011 | 43.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | 4 | 85 | ALA | 0 | -0.028 | -0.011 | 43.925 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |