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: 7JKNK
Calculation Name: 1L2Y-A-MD57-75400ps
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 | -24818.81818 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20216.544518 |
| FMO2-HF: Total energy | -4602.273662 |
| FMO2-MP2: Total energy | -4615.712045 |
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. |
| -81.673 | -71.558 | 4.2 | -6.028 | -8.286 | -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 | 0.065 | 0.040 | 2.772 | -12.989 | -9.828 | 0.401 | -1.496 | -2.065 | -0.012 | |
| 4 | 4 | GLN | 0 | -0.068 | -0.033 | 4.628 | 7.334 | 7.553 | -0.001 | -0.009 | -0.208 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.048 | -0.004 | 6.286 | -3.107 | -3.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.067 | -0.025 | 3.555 | -1.415 | -1.059 | 0.005 | -0.050 | -0.312 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.024 | 0.040 | 3.634 | -3.158 | -2.133 | 0.017 | -0.358 | -0.685 | -0.002 | |
| 8 | 8 | GLN | 0 | 0.027 | -0.021 | 2.257 | -41.553 | -36.131 | 3.755 | -4.287 | -4.889 | -0.047 | |
| 9 | 9 | GLN | 0 | -0.092 | -0.053 | 3.424 | 1.440 | 1.372 | 0.023 | 0.172 | -0.127 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.853 | -0.902 | 6.400 | -28.225 | -28.225 | 0.000 | 0.000 | 0.000 | 0.000 |