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: JMQG9
Calculation Name: 1L2Y-A-MD56-29900ps
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 | -23455.207471 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18853.064616 |
| FMO2-HF: Total energy | -4602.142856 |
| FMO2-MP2: Total energy | -4615.631606 |
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. |
| -53.469 | -60.809 | 29.828 | -8.983 | -13.506 | 0.039 |
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 | 0.080 | 0.038 | 3.388 | -1.951 | 0.065 | 0.024 | -0.900 | -1.139 | 0.000 | |
| 4 | 4 | GLN | 0 | -0.007 | 0.017 | 5.273 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.067 | -0.037 | 2.081 | 6.116 | 6.760 | 1.564 | -0.716 | -1.493 | -0.007 | |
| 6 | 6 | GLN | 0 | 0.024 | -0.013 | 2.387 | -7.912 | -6.275 | 1.749 | -1.496 | -1.891 | 0.005 | |
| 7 | 7 | GLN | 0 | -0.094 | -0.043 | 2.030 | -1.742 | -2.952 | 5.557 | -1.076 | -3.272 | 0.021 | |
| 8 | 8 | GLN | 0 | 0.041 | 0.020 | 4.053 | -2.870 | -2.748 | 0.002 | -0.030 | -0.093 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.011 | -0.012 | 5.950 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.969 | -0.967 | 1.743 | -44.802 | -55.351 | 20.932 | -4.765 | -5.618 | 0.020 |