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: 8J28Y
Calculation Name: 1L2Y-A-MD55-22100ps
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 | -22943.167302 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18340.997661 |
| FMO2-HF: Total energy | -4602.169641 |
| FMO2-MP2: Total energy | -4615.575894 |
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. |
| -83.244 | -76.488 | 19.713 | -10.444 | -16.025 | -0.018 |
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 | 0.028 | 0.001 | 2.632 | -13.223 | -9.948 | 1.088 | -2.046 | -2.316 | -0.021 | |
| 4 | 4 | GLN | 0 | 0.052 | 0.026 | 4.606 | 0.536 | 0.690 | -0.001 | -0.008 | -0.145 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.045 | -0.024 | 5.712 | -1.344 | -1.344 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.040 | 0.026 | 2.470 | -17.663 | -14.163 | 3.964 | -2.708 | -4.756 | -0.014 | |
| 7 | 7 | GLN | 0 | -0.020 | -0.020 | 2.245 | -8.403 | -6.627 | 2.836 | -2.107 | -2.506 | -0.017 | |
| 8 | 8 | GLN | 0 | -0.052 | -0.018 | 1.930 | -10.190 | -11.744 | 11.812 | -4.295 | -5.963 | 0.033 | |
| 9 | 9 | GLN | 0 | 0.020 | 0.007 | 3.428 | -3.588 | -3.983 | 0.014 | 0.720 | -0.339 | 0.001 | |
| 10 | 10 | GLN | -1 | -0.942 | -0.954 | 6.477 | -29.369 | -29.369 | 0.000 | 0.000 | 0.000 | 0.000 |