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: XNJZQ
Calculation Name: 1L2Y-A-MD50-94000ps
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:
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 | -23554.771921 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18952.537011 |
| FMO2-HF: Total energy | -4602.23491 |
| FMO2-MP2: Total energy | -4615.65964 |
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. |
| -117.484 | -102.664 | 5.913 | -8.129 | -12.606 | -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 | 0.001 | -0.017 | 2.524 | -3.328 | -0.298 | 1.021 | -1.655 | -2.397 | -0.015 | |
| 4 | 4 | GLN | 0 | -0.004 | -0.006 | 2.787 | 4.578 | 5.456 | 0.190 | -0.187 | -0.882 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.052 | 0.034 | 3.038 | -17.623 | -16.242 | 0.141 | -0.959 | -0.563 | -0.009 | |
| 6 | 6 | GLN | 0 | -0.064 | -0.009 | 2.372 | -29.657 | -25.401 | 2.225 | -2.795 | -3.685 | -0.031 | |
| 7 | 7 | GLN | 0 | -0.017 | -0.024 | 4.010 | 13.689 | 13.952 | 0.000 | -0.051 | -0.213 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.030 | 0.011 | 5.269 | -6.247 | -6.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.058 | -0.045 | 6.720 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.884 | -0.913 | 2.282 | -77.647 | -72.635 | 2.336 | -2.482 | -4.866 | -0.016 |