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: KR863
Calculation Name: 1L2Y-A-MD57-56800ps
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 | -24599.77067 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19997.507666 |
| FMO2-HF: Total energy | -4602.263004 |
| FMO2-MP2: Total energy | -4615.708367 |
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. |
| -117.198 | -106.059 | 13.943 | -11.334 | -13.75 | -0.061 |
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 | 0.015 | 0.008 | 3.273 | -1.885 | 0.319 | 0.084 | -0.931 | -1.358 | -0.002 | |
| 4 | 4 | GLN | 0 | 0.029 | 0.020 | 4.945 | 5.577 | 5.704 | -0.001 | -0.003 | -0.123 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.024 | -0.038 | 6.046 | -4.272 | -4.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.024 | -0.003 | 2.542 | -3.294 | -2.520 | 0.262 | -0.243 | -0.793 | -0.001 | |
| 7 | 7 | GLN | 0 | 0.013 | 0.040 | 3.101 | -0.415 | 1.231 | 0.379 | -0.724 | -1.301 | -0.006 | |
| 8 | 8 | GLN | 0 | 0.021 | -0.019 | 1.885 | -39.580 | -37.265 | 11.761 | -6.736 | -7.341 | -0.018 | |
| 9 | 9 | GLN | 0 | -0.030 | -0.021 | 3.058 | 4.859 | 5.440 | 0.045 | -0.154 | -0.472 | -0.002 | |
| 10 | 10 | GLN | -1 | -0.877 | -0.937 | 2.564 | -78.188 | -74.696 | 1.413 | -2.543 | -2.362 | -0.032 |