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: 8J92Y
Calculation Name: 1L2Y-A-MD56-6100ps
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 | -23351.908047 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18749.66188 |
| FMO2-HF: Total energy | -4602.246167 |
| FMO2-MP2: Total energy | -4615.675337 |
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. |
| -100.104 | -98.601 | 29.927 | -13.455 | -17.975 | -0.11 |
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 | 0.001 | -0.013 | 3.099 | -2.505 | -0.281 | 0.103 | -1.105 | -1.222 | -0.005 | |
| 4 | 4 | GLN | 0 | 0.023 | 0.002 | 5.140 | 2.713 | 2.713 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.021 | 0.027 | 2.666 | -13.441 | -10.022 | 1.709 | -1.950 | -3.177 | -0.016 | |
| 6 | 6 | GLN | 0 | -0.027 | -0.037 | 1.752 | -13.575 | -21.630 | 16.875 | -4.963 | -3.858 | -0.040 | |
| 7 | 7 | GLN | 0 | 0.020 | 0.020 | 3.016 | 2.078 | 3.835 | 0.601 | -0.421 | -1.938 | 0.005 | |
| 8 | 8 | GLN | 0 | 0.049 | 0.020 | 1.882 | -46.536 | -44.311 | 10.538 | -5.402 | -7.361 | -0.054 | |
| 9 | 9 | GLN | 0 | -0.073 | -0.026 | 3.124 | 9.159 | 9.092 | 0.101 | 0.386 | -0.419 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.896 | -0.930 | 5.705 | -37.997 | -37.997 | 0.000 | 0.000 | 0.000 | 0.000 |