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: 5956Z
Calculation Name: 1L2Y-A-MD57-88600ps
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 | -24300.720009 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19698.432286 |
| FMO2-HF: Total energy | -4602.287723 |
| FMO2-MP2: Total energy | -4615.725712 |
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. |
| -89.846 | -83.977 | 21.549 | -12.332 | -15.089 | -0.118 |
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 | 0.062 | 0.033 | 2.297 | -7.098 | -4.010 | 3.790 | -2.652 | -4.226 | -0.020 | |
| 4 | 4 | GLN | 0 | 0.030 | 0.011 | 3.780 | 3.114 | 3.333 | 0.002 | -0.003 | -0.219 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.047 | -0.045 | 5.448 | -4.564 | -4.564 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.010 | 0.020 | 2.012 | -15.664 | -16.424 | 5.712 | -1.916 | -3.037 | -0.027 | |
| 7 | 7 | GLN | 0 | 0.046 | 0.035 | 2.782 | -8.274 | -6.104 | 1.309 | -1.381 | -2.099 | -0.016 | |
| 8 | 8 | GLN | 0 | -0.054 | -0.018 | 2.242 | -18.577 | -16.567 | 2.325 | -2.166 | -2.168 | -0.014 | |
| 9 | 9 | GLN | 0 | 0.017 | -0.014 | 2.043 | -6.931 | -7.863 | 8.412 | -4.208 | -3.272 | -0.041 | |
| 10 | 10 | GLN | -1 | -0.923 | -0.943 | 5.017 | -31.852 | -31.778 | -0.001 | -0.006 | -0.068 | 0.000 |