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: PJR59
Calculation Name: 1L2Y-A-MD50-71900ps
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 | -23173.583404 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18571.41958 |
| FMO2-HF: Total energy | -4602.163824 |
| FMO2-MP2: Total energy | -4615.594187 |
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. |
| -57.561 | -44.375 | 11.478 | -10.088 | -14.576 | -0.071 |
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 | 0.034 | 0.026 | 2.254 | -10.898 | -2.891 | 5.812 | -5.957 | -7.861 | -0.033 | |
| 4 | 4 | GLN | 0 | 0.092 | 0.056 | 2.082 | -12.412 | -12.127 | 3.941 | -1.885 | -2.341 | -0.023 | |
| 5 | 5 | GLN | 0 | -0.041 | -0.007 | 3.655 | 4.311 | 4.535 | 0.002 | -0.062 | -0.164 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.035 | 0.025 | 2.619 | -9.100 | -7.925 | 0.731 | -0.734 | -1.171 | -0.008 | |
| 7 | 7 | GLN | 0 | -0.033 | -0.007 | 2.898 | -9.239 | -5.986 | 0.991 | -1.396 | -2.849 | -0.007 | |
| 8 | 8 | GLN | 0 | 0.065 | 0.014 | 4.621 | 2.419 | 2.619 | 0.002 | -0.053 | -0.149 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.127 | -0.096 | 6.904 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.902 | -0.912 | 4.854 | -21.523 | -21.481 | -0.001 | -0.001 | -0.041 | 0.000 |