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: KRV33
Calculation Name: 1L2Y-A-MD57-64800ps
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 | -24696.024719 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20093.783737 |
| FMO2-HF: Total energy | -4602.240982 |
| FMO2-MP2: Total energy | -4615.677106 |
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. |
| -97.934 | -97.625 | 26.619 | -11.879 | -15.049 | -0.093 |
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 | 0.037 | 0.029 | 2.542 | -8.059 | -5.678 | 0.868 | -1.432 | -1.816 | -0.014 | |
| 4 | 4 | GLN | 0 | 0.000 | 0.013 | 5.142 | 5.142 | 5.276 | -0.001 | -0.003 | -0.130 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.021 | -0.048 | 6.246 | -3.485 | -3.485 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.010 | 0.016 | 2.557 | -3.770 | -2.516 | 1.525 | -0.923 | -1.857 | 0.002 | |
| 7 | 7 | GLN | 0 | -0.001 | 0.020 | 1.699 | -18.174 | -26.585 | 18.872 | -6.203 | -4.258 | -0.060 | |
| 8 | 8 | GLN | 0 | -0.002 | -0.036 | 2.623 | -26.685 | -21.918 | 5.345 | -3.428 | -6.684 | -0.021 | |
| 9 | 9 | GLN | 0 | -0.007 | 0.016 | 3.479 | 1.822 | 1.982 | 0.011 | 0.126 | -0.297 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.932 | -0.949 | 4.481 | -44.725 | -44.701 | -0.001 | -0.016 | -0.007 | 0.000 |