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: 1JJQZ
Calculation Name: 1L2Y-A-MD55-20300ps
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 | -23869.366654 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19267.118264 |
| FMO2-HF: Total energy | -4602.24839 |
| FMO2-MP2: Total energy | -4615.670762 |
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. |
| -119.282 | -107.913 | 22.078 | -13.011 | -20.437 | -0.042 |
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 | 0.040 | 0.023 | 2.650 | -5.856 | -2.947 | 1.209 | -1.668 | -2.450 | -0.011 | |
| 4 | 4 | GLN | 0 | -0.045 | -0.039 | 4.202 | 7.161 | 7.348 | -0.001 | -0.008 | -0.178 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.056 | 0.036 | 6.405 | -2.481 | -2.481 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.013 | 0.001 | 2.470 | -12.575 | -10.156 | 2.046 | -1.800 | -2.666 | 0.007 | |
| 7 | 7 | GLN | 0 | 0.022 | 0.009 | 2.261 | -8.072 | -5.655 | 2.756 | -2.514 | -2.659 | -0.012 | |
| 8 | 8 | GLN | 0 | -0.053 | -0.031 | 1.973 | -24.212 | -25.505 | 13.537 | -5.048 | -7.196 | 0.004 | |
| 9 | 9 | GLN | 0 | -0.016 | 0.004 | 2.760 | -12.742 | -10.640 | 1.106 | -0.850 | -2.358 | -0.017 | |
| 10 | 10 | GLN | -1 | -0.923 | -0.960 | 2.343 | -60.505 | -57.877 | 1.425 | -1.123 | -2.930 | -0.013 |