FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37478
Number of unique PDB entries: 7783
FMODB ID: GQV41
Calculation Name: 1L2Y-A-MD57-82200ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | BaseStructure_original |
| Protonation | BaseStructure_original |
| Complement | No |
| Water | No |
| Procedure | Manual calculation |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 10 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -24325.655623 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19723.417393 |
| FMO2-HF: Total energy | -4602.23823 |
| FMO2-MP2: Total energy | -4615.696398 |
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(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
| 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. |
| -87.471 | -81.961 | 20.819 | -12.156 | -14.176 | -0.115 |
Interaction energy analysis for fragmet #1(:1:GLN )
| 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 | 3 | GLN | 0 | 0.087 | 0.038 | 3.583 | -1.209 | 0.596 | -0.008 | -0.754 | -1.044 | -0.002 | |
| 4 | 4 | GLN | 0 | -0.048 | -0.016 | 6.165 | 2.228 | 2.228 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.006 | -0.019 | 6.258 | -1.860 | -1.860 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.002 | 0.019 | 1.866 | -1.603 | -1.567 | 3.385 | -1.435 | -1.987 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.103 | 0.064 | 1.923 | -16.771 | -18.571 | 11.238 | -4.546 | -4.893 | -0.061 | |
| 8 | 8 | GLN | 0 | -0.018 | -0.019 | 2.289 | -42.559 | -37.126 | 6.200 | -5.414 | -6.219 | -0.053 | |
| 9 | 9 | GLN | 0 | -0.100 | -0.060 | 3.653 | 2.241 | 2.277 | 0.004 | -0.007 | -0.033 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.837 | -0.885 | 7.394 | -27.938 | -27.938 | 0.000 | 0.000 | 0.000 | 0.000 |