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: P258R
Calculation Name: 1L2Y-A-MD50-63300ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23390.011274 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18787.814002 |
| FMO2-HF: Total energy | -4602.197272 |
| FMO2-MP2: Total energy | -4615.654902 |
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. |
| -86.138 | -83.36 | 28.686 | -13.849 | -17.617 | -0.111 |
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 | 0.010 | 0.007 | 2.386 | 3.970 | 8.279 | 0.604 | -2.100 | -2.813 | -0.007 | |
| 4 | 4 | GLN | 0 | 0.057 | 0.017 | 3.299 | -8.778 | -8.047 | 0.043 | -0.338 | -0.436 | -0.003 | |
| 5 | 5 | GLN | 0 | -0.020 | 0.020 | 2.417 | -11.675 | -9.121 | 1.324 | -1.543 | -2.335 | -0.016 | |
| 6 | 6 | GLN | 0 | 0.010 | -0.004 | 1.833 | -29.088 | -32.260 | 16.573 | -6.746 | -6.655 | -0.059 | |
| 7 | 7 | GLN | 0 | -0.031 | -0.027 | 2.873 | 12.515 | 11.737 | 0.050 | 1.362 | -0.635 | -0.001 | |
| 8 | 8 | GLN | 0 | 0.026 | 0.002 | 4.779 | 0.601 | 0.606 | -0.001 | -0.002 | -0.001 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.102 | -0.054 | 8.311 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.834 | -0.877 | 1.936 | -54.142 | -55.013 | 10.093 | -4.482 | -4.742 | -0.025 |