FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-04-23
All entries: 37539
Number of unique PDB entries: 7791
FMODB ID: V2QR1
Calculation Name: 1L2Y-A-MD56-6400ps
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:
Apendix: None
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 | -23154.073398 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18551.835241 |
| FMO2-HF: Total energy | -4602.238157 |
| FMO2-MP2: Total energy | -4615.646661 |
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. |
| -69.24 | -56.865 | 5.624 | -7.119 | -10.877 | -0.055 |
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 | 0.055 | 0.031 | 3.081 | 0.132 | 2.419 | 0.297 | -1.070 | -1.515 | -0.006 | |
| 4 | 4 | GLN | 0 | -0.008 | -0.011 | 5.778 | 2.110 | 2.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.009 | 0.008 | 2.180 | -19.956 | -16.062 | 2.356 | -2.698 | -3.552 | -0.026 | |
| 6 | 6 | GLN | 0 | 0.011 | 0.004 | 3.276 | -3.007 | -1.562 | 0.414 | -0.797 | -1.061 | -0.002 | |
| 7 | 7 | GLN | 0 | 0.023 | 0.012 | 3.430 | 1.577 | 2.678 | 0.296 | -0.375 | -1.021 | 0.002 | |
| 8 | 8 | GLN | 0 | -0.033 | -0.025 | 2.516 | -24.328 | -20.724 | 2.261 | -2.149 | -3.715 | -0.023 | |
| 9 | 9 | GLN | 0 | -0.004 | -0.008 | 4.598 | 4.134 | 4.178 | 0.000 | -0.030 | -0.013 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.931 | -0.947 | 7.290 | -29.902 | -29.902 | 0.000 | 0.000 | 0.000 | 0.000 |