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: YQQK2
Calculation Name: 1L2Y-A-MD55-18500ps
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 | -23631.015469 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19028.729873 |
| FMO2-HF: Total energy | -4602.285596 |
| FMO2-MP2: Total energy | -4615.710455 |
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. |
| -133.007 | -126.605 | 34.393 | -18.471 | -22.322 | -0.132 |
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 | -0.004 | 0.003 | 2.921 | -0.352 | 2.752 | 0.661 | -1.447 | -2.318 | -0.009 | |
| 4 | 4 | GLN | 0 | 0.044 | 0.019 | 4.536 | 3.226 | 3.405 | -0.001 | -0.006 | -0.172 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.031 | -0.018 | 5.791 | -2.268 | -2.268 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.029 | 0.017 | 2.591 | -10.477 | -6.680 | 1.726 | -2.412 | -3.111 | -0.005 | |
| 7 | 7 | GLN | 0 | 0.045 | 0.026 | 1.850 | -14.907 | -16.658 | 9.067 | -3.920 | -3.395 | -0.043 | |
| 8 | 8 | GLN | 0 | -0.065 | -0.034 | 2.168 | -27.000 | -23.108 | 8.845 | -5.006 | -7.731 | -0.011 | |
| 9 | 9 | GLN | 0 | 0.013 | 0.003 | 3.686 | -8.376 | -7.290 | 0.088 | -0.378 | -0.795 | -0.002 | |
| 10 | 10 | GLN | -1 | -0.883 | -0.926 | 1.864 | -72.853 | -76.758 | 14.007 | -5.302 | -4.800 | -0.062 |