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: PJR99
Calculation Name: 1L2Y-A-MD50-67900ps
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:
Apendix: None
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 | -23352.922423 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18750.704131 |
| FMO2-HF: Total energy | -4602.218292 |
| FMO2-MP2: Total energy | -4615.645863 |
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. |
| -86.736 | -74.689 | 5.914 | -6.378 | -11.584 | -0.053 |
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 | 0.034 | 0.046 | 3.095 | 1.640 | 5.416 | 0.044 | -1.663 | -2.158 | -0.008 | |
| 4 | 4 | GLN | 0 | 0.026 | 0.007 | 2.261 | -15.772 | -13.397 | 2.058 | -2.055 | -2.378 | -0.031 | |
| 5 | 5 | GLN | 0 | -0.035 | -0.008 | 3.635 | 2.636 | 3.285 | 0.035 | -0.169 | -0.514 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.039 | 0.012 | 2.477 | -14.292 | -9.394 | 3.649 | -2.571 | -5.976 | -0.016 | |
| 7 | 7 | GLN | 0 | -0.026 | -0.026 | 3.726 | 6.844 | 6.892 | 0.128 | 0.130 | -0.306 | 0.002 | |
| 8 | 8 | GLN | 0 | 0.066 | 0.031 | 5.751 | -4.560 | -4.560 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.088 | -0.044 | 8.524 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.952 | -0.955 | 4.414 | -63.665 | -63.364 | 0.000 | -0.050 | -0.252 | 0.000 |