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: 2KNNR
Calculation Name: 1L2Y-A-MD56-9300ps
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 | -23554.700214 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18952.426864 |
| FMO2-HF: Total energy | -4602.27335 |
| FMO2-MP2: Total energy | -4615.703207 |
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. |
| -104.297 | -95.977 | 26.195 | -14.586 | -19.928 | -0.106 |
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 | -0.025 | 2.933 | -3.427 | -1.341 | 0.196 | -1.053 | -1.228 | -0.007 | |
| 4 | 4 | GLN | 0 | 0.036 | 0.005 | 5.602 | 2.348 | 2.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.058 | 0.049 | 2.477 | -11.024 | -8.196 | 1.315 | -1.517 | -2.626 | -0.015 | |
| 6 | 6 | GLN | 0 | 0.002 | 0.005 | 3.427 | -5.279 | -4.500 | 0.021 | -0.315 | -0.485 | -0.002 | |
| 7 | 7 | GLN | 0 | 0.007 | 0.008 | 4.226 | 1.770 | 2.062 | -0.001 | -0.102 | -0.189 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.015 | -0.018 | 2.075 | -32.710 | -30.129 | 4.779 | -3.472 | -3.888 | -0.039 | |
| 9 | 9 | GLN | 0 | -0.098 | -0.044 | 2.216 | -7.619 | -4.871 | 7.250 | -3.392 | -6.606 | -0.019 | |
| 10 | 10 | GLN | -1 | -0.827 | -0.892 | 1.828 | -48.356 | -51.350 | 12.635 | -4.735 | -4.906 | -0.024 |