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: Q8KLY
Calculation Name: 1L2Y-A-MD56-96900ps
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:
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 | -22940.139571 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18338.06552 |
| FMO2-HF: Total energy | -4602.074051 |
| FMO2-MP2: Total energy | -4615.516751 |
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. |
| -43.206 | -37.915 | 12.563 | -7.884 | -9.971 | -0.08 |
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 | 0.055 | 0.031 | 2.999 | -4.806 | -2.568 | 0.187 | -1.012 | -1.413 | -0.007 | |
| 4 | 4 | GLN | 0 | 0.075 | 0.043 | 5.047 | 0.396 | 0.568 | -0.001 | -0.006 | -0.165 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.023 | -0.018 | 2.316 | -8.067 | -5.130 | 5.851 | -3.713 | -5.075 | -0.032 | |
| 6 | 6 | GLN | 0 | -0.031 | -0.021 | 1.921 | -17.712 | -18.063 | 6.526 | -3.085 | -3.089 | -0.041 | |
| 7 | 7 | GLN | 0 | -0.023 | 0.009 | 3.924 | 1.033 | 1.328 | 0.000 | -0.068 | -0.229 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.007 | -0.002 | 5.490 | 1.665 | 1.665 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.025 | -0.024 | 8.742 | -1.175 | -1.175 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.929 | -0.940 | 9.516 | -14.540 | -14.540 | 0.000 | 0.000 | 0.000 | 0.000 |