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: R15N8
Calculation Name: 1L2Y-A-MD55-21000ps
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 | -22786.96611 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18184.764687 |
| FMO2-HF: Total energy | -4602.201423 |
| FMO2-MP2: Total energy | -4615.627915 |
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. |
| -109.535 | -107.685 | 30.893 | -11.136 | -21.606 | -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 | 0.041 | 0.010 | 2.023 | -19.167 | -19.737 | 8.195 | -3.370 | -4.255 | -0.029 | |
| 4 | 4 | GLN | 0 | -0.019 | -0.024 | 4.453 | 3.960 | 4.122 | -0.001 | -0.004 | -0.156 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.007 | -0.017 | 4.567 | -3.213 | -3.198 | -0.001 | -0.011 | -0.002 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.021 | 0.029 | 2.356 | -14.197 | -11.444 | 4.558 | -2.902 | -4.409 | -0.001 | |
| 7 | 7 | GLN | 0 | 0.014 | 0.007 | 1.971 | -10.964 | -12.732 | 12.445 | -5.467 | -5.211 | -0.020 | |
| 8 | 8 | GLN | 0 | 0.047 | 0.005 | 2.075 | -29.965 | -28.981 | 5.698 | 0.658 | -7.340 | -0.056 | |
| 9 | 9 | GLN | 0 | -0.046 | -0.018 | 4.364 | -1.927 | -1.751 | 0.000 | -0.037 | -0.139 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.915 | -0.936 | 5.109 | -34.062 | -33.964 | -0.001 | -0.003 | -0.094 | 0.000 |