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: XRK68
Calculation Name: 1L2Y-A-MD50-65000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23822.328781 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19220.064884 |
| FMO2-HF: Total energy | -4602.263897 |
| FMO2-MP2: Total energy | -4615.698123 |
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. |
| -139.132 | -133.632 | 31.518 | -16.462 | -20.556 | -0.088 |
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 | -0.028 | -0.005 | 2.461 | -2.654 | 1.486 | 0.536 | -1.691 | -2.985 | -0.008 | |
| 4 | 4 | GLN | 0 | 0.048 | 0.017 | 2.666 | -3.594 | -2.464 | 0.631 | -0.655 | -1.106 | -0.009 | |
| 5 | 5 | GLN | 0 | -0.053 | -0.031 | 5.369 | 3.304 | 3.361 | -0.001 | -0.014 | -0.042 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.068 | 0.046 | 2.493 | -3.771 | -2.007 | 1.679 | -1.368 | -2.076 | 0.010 | |
| 7 | 7 | GLN | 0 | -0.025 | -0.017 | 1.987 | -5.436 | -6.104 | 6.453 | -2.382 | -3.403 | 0.036 | |
| 8 | 8 | GLN | 0 | 0.034 | 0.029 | 1.843 | -13.466 | -17.094 | 9.163 | -2.636 | -2.898 | -0.030 | |
| 9 | 9 | GLN | 0 | -0.049 | -0.032 | 3.652 | -0.647 | -0.393 | 0.000 | -0.057 | -0.197 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.888 | -0.919 | 1.828 | -112.868 | -110.417 | 13.057 | -7.659 | -7.849 | -0.087 |