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: GQRG1
Calculation Name: 1L2Y-A-MD57-50200ps
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 | -24870.852092 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20268.528567 |
| FMO2-HF: Total energy | -4602.323526 |
| FMO2-MP2: Total energy | -4615.777432 |
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. |
| -159.279 | -148.533 | 17.982 | -12.315 | -16.413 | -0.135 |
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 | 0.001 | -0.006 | 2.637 | -3.598 | -2.159 | 3.172 | -1.173 | -3.438 | -0.005 | |
| 4 | 4 | GLN | 0 | 0.036 | 0.014 | 3.298 | 6.714 | 6.675 | 0.044 | 0.283 | -0.288 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.061 | -0.063 | 6.043 | -4.371 | -4.371 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.040 | -0.002 | 1.953 | -16.046 | -16.678 | 5.020 | -2.048 | -2.340 | -0.028 | |
| 7 | 7 | GLN | 0 | 0.076 | 0.052 | 4.207 | -1.836 | -1.327 | -0.001 | -0.096 | -0.413 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.044 | 0.024 | 2.389 | -23.451 | -20.257 | 3.050 | -2.964 | -3.280 | -0.035 | |
| 9 | 9 | GLN | 0 | -0.056 | -0.028 | 2.488 | -20.128 | -17.594 | 2.868 | -2.703 | -2.698 | -0.025 | |
| 10 | 10 | GLN | -1 | -0.829 | -0.898 | 2.134 | -96.563 | -92.822 | 3.829 | -3.614 | -3.956 | -0.042 |