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: Q8KKY
Calculation Name: 1L2Y-A-MD56-92900ps
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 | -22807.027383 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18204.896213 |
| FMO2-HF: Total energy | -4602.131171 |
| FMO2-MP2: Total energy | -4615.563623 |
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. |
| -24.073 | -16.941 | 9.041 | -5.892 | -10.28 | -0.026 |
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 | 0.014 | 0.004 | 2.727 | -1.160 | 1.446 | 1.153 | -1.392 | -2.367 | -0.005 | |
| 4 | 4 | GLN | 0 | 0.004 | -0.004 | 4.472 | 1.700 | 1.857 | -0.001 | -0.014 | -0.142 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.027 | 0.029 | 2.984 | 3.150 | 4.728 | 0.183 | -0.581 | -1.180 | 0.005 | |
| 6 | 6 | GLN | 0 | -0.040 | -0.032 | 2.160 | -19.167 | -16.493 | 7.706 | -3.924 | -6.456 | -0.026 | |
| 7 | 7 | GLN | 0 | -0.008 | 0.017 | 3.761 | 3.148 | 3.265 | 0.000 | 0.019 | -0.135 | 0.000 | |
| 8 | 8 | GLN | 0 | -0.036 | -0.037 | 5.966 | 2.073 | 2.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.026 | -0.011 | 7.993 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.924 | -0.942 | 11.508 | -14.537 | -14.537 | 0.000 | 0.000 | 0.000 | 0.000 |