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: YQR82
Calculation Name: 1L2Y-A-MD57-90500ps
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 | -24412.636333 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19810.375724 |
| FMO2-HF: Total energy | -4602.260608 |
| FMO2-MP2: Total energy | -4615.731104 |
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. |
| -130.226 | -118.39 | 16.064 | -12.952 | -14.949 | -0.151 |
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 | 0.045 | 0.010 | 3.124 | 0.471 | 2.741 | 0.108 | -0.912 | -1.468 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.018 | 0.016 | 5.388 | 2.777 | 2.914 | -0.001 | -0.003 | -0.132 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.027 | -0.041 | 6.558 | -3.387 | -3.387 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.018 | 0.024 | 3.373 | -2.786 | -1.908 | 0.050 | -0.269 | -0.659 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.016 | 0.035 | 3.516 | -2.916 | -1.325 | 0.166 | -0.553 | -1.204 | -0.002 | |
| 8 | 8 | GLN | 0 | 0.032 | -0.011 | 1.956 | -60.329 | -55.468 | 10.778 | -8.216 | -7.423 | -0.095 | |
| 9 | 9 | GLN | 0 | 0.012 | 0.011 | 2.102 | -15.829 | -13.868 | 4.964 | -2.979 | -3.945 | -0.052 | |
| 10 | 10 | GLN | -1 | -0.909 | -0.951 | 4.431 | -48.227 | -48.089 | -0.001 | -0.020 | -0.118 | 0.000 |