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: V2Y61
Calculation Name: 1L2Y-A-MD57-82400ps
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 | -24391.831791 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19789.576215 |
| FMO2-HF: Total energy | -4602.255576 |
| FMO2-MP2: Total energy | -4615.693092 |
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. |
| -94.553 | -94.66 | 28.674 | -13.878 | -14.689 | -0.129 |
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 | 0.067 | 0.034 | 3.072 | 0.723 | 2.929 | 0.098 | -0.998 | -1.306 | -0.005 | |
| 4 | 4 | GLN | 0 | -0.027 | -0.028 | 5.892 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.005 | -0.018 | 6.460 | -1.811 | -1.811 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.043 | 0.029 | 2.588 | 0.086 | 1.819 | 0.553 | -0.823 | -1.462 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.082 | 0.104 | 1.679 | -18.115 | -25.842 | 18.594 | -6.579 | -4.289 | -0.058 | |
| 8 | 8 | GLN | 0 | 0.021 | -0.009 | 2.057 | -49.420 | -45.794 | 9.391 | -5.611 | -7.406 | -0.067 | |
| 9 | 9 | GLN | 0 | -0.059 | -0.064 | 3.412 | 1.215 | 1.270 | 0.038 | 0.133 | -0.226 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.928 | -0.927 | 6.880 | -27.054 | -27.054 | 0.000 | 0.000 | 0.000 | 0.000 |