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: Q8L9Y
Calculation Name: 1L2Y-A-MD57-98900ps
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 | -23705.72634 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19103.552582 |
| FMO2-HF: Total energy | -4602.173758 |
| FMO2-MP2: Total energy | -4615.627952 |
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. |
| -57.243 | -52.043 | 18.813 | -9.08 | -14.932 | -0.076 |
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 | 0.029 | -0.010 | 3.140 | -2.565 | 0.132 | 0.065 | -1.314 | -1.447 | -0.008 | |
| 4 | 4 | GLN | 0 | 0.055 | 0.034 | 5.826 | 3.556 | 3.556 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.016 | -0.011 | 5.323 | -2.859 | -2.859 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.016 | -0.004 | 2.091 | -0.480 | 0.412 | 1.993 | -1.290 | -1.595 | -0.006 | |
| 7 | 7 | GLN | 0 | 0.070 | 0.062 | 2.919 | -5.112 | -3.350 | 0.524 | -0.395 | -1.891 | -0.013 | |
| 8 | 8 | GLN | 0 | -0.071 | -0.039 | 2.376 | -24.498 | -23.824 | 16.033 | -7.073 | -9.635 | -0.049 | |
| 9 | 9 | GLN | 0 | 0.003 | -0.011 | 2.952 | 2.700 | 1.875 | 0.198 | 0.992 | -0.364 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.878 | -0.920 | 5.973 | -27.985 | -27.985 | 0.000 | 0.000 | 0.000 | 0.000 |