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: GQV61
Calculation Name: 1L2Y-A-MD57-68200ps
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 | -24939.699912 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20337.50094 |
| FMO2-HF: Total energy | -4602.198973 |
| FMO2-MP2: Total energy | -4615.657833 |
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. |
| -91.055 | -85.141 | 23.48 | -11.693 | -17.7 | -0.117 |
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 | 0.119 | 0.058 | 1.930 | -10.270 | -9.830 | 7.452 | -3.512 | -4.380 | -0.034 | |
| 4 | 4 | GLN | 0 | 0.011 | -0.008 | 3.514 | 1.817 | 1.964 | -0.002 | 0.081 | -0.226 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.020 | -0.016 | 5.498 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.018 | 0.002 | 1.896 | -7.351 | -9.182 | 10.474 | -3.897 | -4.745 | -0.025 | |
| 7 | 7 | GLN | 0 | 0.014 | 0.036 | 2.850 | -4.863 | -3.281 | 1.043 | -0.254 | -2.371 | -0.014 | |
| 8 | 8 | GLN | 0 | -0.011 | -0.058 | 2.255 | -37.789 | -32.578 | 4.509 | -4.034 | -5.685 | -0.042 | |
| 9 | 9 | GLN | 0 | -0.098 | -0.044 | 3.351 | -5.359 | -4.994 | 0.004 | -0.077 | -0.293 | -0.002 | |
| 10 | 10 | GLN | -1 | -0.882 | -0.928 | 6.335 | -26.755 | -26.755 | 0.000 | 0.000 | 0.000 | 0.000 |