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: 7JK7K
Calculation Name: 1L2Y-A-MD57-89400ps
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 | -23796.45915 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19194.216976 |
| FMO2-HF: Total energy | -4602.242174 |
| FMO2-MP2: Total energy | -4615.670793 |
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. |
| -104.101 | -95.027 | 19.732 | -12.733 | -16.073 | -0.148 |
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 | 0.010 | -0.009 | 2.899 | -2.436 | 0.955 | 0.655 | -1.452 | -2.593 | -0.004 | |
| 4 | 4 | GLN | 0 | 0.084 | 0.038 | 4.159 | -0.418 | -0.185 | -0.001 | -0.002 | -0.230 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.061 | -0.027 | 6.275 | -1.260 | -1.260 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.016 | -0.018 | 2.076 | -20.280 | -18.365 | 4.264 | -2.380 | -3.800 | -0.034 | |
| 7 | 7 | GLN | 0 | 0.082 | 0.077 | 2.775 | -6.419 | -4.166 | 0.488 | -1.195 | -1.546 | -0.016 | |
| 8 | 8 | GLN | 0 | -0.017 | -0.061 | 1.822 | -51.458 | -50.341 | 14.313 | -7.607 | -7.823 | -0.093 | |
| 9 | 9 | GLN | 0 | -0.064 | -0.008 | 3.709 | 5.680 | 5.845 | 0.013 | -0.097 | -0.081 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.862 | -0.916 | 7.116 | -27.510 | -27.510 | 0.000 | 0.000 | 0.000 | 0.000 |