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: JM4Z9
Calculation Name: 1L2Y-A-MD57-17900ps
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:
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 | -22703.042032 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18100.906118 |
| FMO2-HF: Total energy | -4602.135914 |
| FMO2-MP2: Total energy | -4615.546749 |
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. |
| -50.663 | -45.989 | 7.711 | -5.407 | -6.978 | -0.024 |
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 | -0.021 | -0.005 | 2.008 | -15.624 | -13.892 | 5.080 | -3.353 | -3.460 | -0.036 | |
| 4 | 4 | GLN | 0 | 0.029 | 0.012 | 4.626 | 2.193 | 2.359 | -0.001 | -0.007 | -0.158 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.028 | 0.018 | 5.123 | -4.404 | -4.344 | -0.001 | -0.001 | -0.058 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.036 | 0.020 | 3.177 | 6.017 | 6.338 | 0.003 | -0.082 | -0.242 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.021 | 0.013 | 5.520 | -1.797 | -1.797 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 8 | 8 | GLN | 0 | -0.020 | -0.021 | 2.217 | -12.492 | -10.689 | 2.589 | -1.808 | -2.584 | 0.011 | |
| 9 | 9 | GLN | 0 | -0.078 | -0.037 | 6.758 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.919 | -0.945 | 3.416 | -25.382 | -24.790 | 0.041 | -0.156 | -0.476 | 0.001 |