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: Q8MGY
Calculation Name: 1L2Y-A-MD57-46900ps
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 | -24521.009311 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19918.793585 |
| FMO2-HF: Total energy | -4602.215726 |
| FMO2-MP2: Total energy | -4615.650906 |
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. |
| -51.702 | -45.808 | 6.681 | -4.836 | -7.738 | -0.003 |
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 | 0.120 | 0.081 | 3.323 | -2.667 | -0.502 | 0.043 | -1.010 | -1.198 | -0.004 | |
| 4 | 4 | GLN | 0 | -0.026 | -0.015 | 4.870 | 7.769 | 7.876 | -0.001 | -0.002 | -0.104 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.029 | -0.025 | 6.599 | -2.158 | -2.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.033 | 0.030 | 8.510 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.094 | -0.036 | 3.237 | -10.662 | -8.864 | 0.095 | -0.746 | -1.147 | -0.002 | |
| 8 | 8 | GLN | 0 | -0.002 | -0.012 | 2.794 | 0.918 | 2.400 | 0.481 | -0.583 | -1.379 | 0.004 | |
| 9 | 9 | GLN | 0 | -0.005 | -0.016 | 4.135 | -6.461 | -6.232 | 0.000 | -0.070 | -0.159 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.957 | -0.968 | 2.107 | -38.542 | -38.429 | 6.063 | -2.425 | -3.751 | -0.001 |