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: P8Q4Y
Calculation Name: 1L2Y-A-MD49-84100ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -25515.088348 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20912.910848 |
| FMO2-HF: Total energy | -4602.1775 |
| FMO2-MP2: Total energy | -4615.657249 |
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. |
| -94.702 | -92.581 | 31.981 | -16.25 | -17.852 | -0.12 |
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 | 0.056 | 0.057 | 1.921 | -4.373 | -2.839 | 8.801 | -4.606 | -5.729 | 0.019 | |
| 4 | 4 | GLN | 0 | 0.045 | 0.026 | 1.844 | -32.396 | -32.410 | 9.057 | -4.256 | -4.786 | -0.050 | |
| 5 | 5 | GLN | 0 | -0.034 | -0.053 | 1.920 | -28.890 | -30.733 | 9.555 | -4.090 | -3.622 | -0.047 | |
| 6 | 6 | GLN | 0 | 0.034 | 0.020 | 4.724 | 5.853 | 6.050 | -0.001 | -0.021 | -0.176 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.038 | -0.001 | 6.940 | 2.557 | 2.557 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.032 | 0.005 | 6.736 | 3.040 | 3.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.093 | -0.038 | 2.065 | -17.970 | -15.723 | 4.569 | -3.277 | -3.539 | -0.042 | |
| 10 | 10 | GLN | -1 | -0.902 | -0.946 | 5.462 | -22.523 | -22.523 | 0.000 | 0.000 | 0.000 | 0.000 |