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: GQVY1
Calculation Name: 1L2Y-A-MD57-72200ps
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 | -24435.537643 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19833.367615 |
| FMO2-HF: Total energy | -4602.170028 |
| FMO2-MP2: Total energy | -4615.603246 |
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. |
| -89.778 | -79.387 | 12.043 | -9.503 | -12.933 | -0.071 |
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 | 0.053 | 0.028 | 2.900 | -3.505 | -1.230 | 0.225 | -1.133 | -1.368 | -0.006 | |
| 4 | 4 | GLN | 0 | 0.056 | 0.010 | 5.364 | 3.062 | 3.186 | -0.001 | -0.003 | -0.120 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.012 | 0.019 | 6.571 | -3.740 | -3.740 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.027 | -0.028 | 2.357 | -5.602 | -4.102 | 0.539 | -0.648 | -1.391 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.041 | 0.031 | 1.963 | -21.906 | -20.541 | 6.152 | -3.832 | -3.685 | -0.053 | |
| 8 | 8 | GLN | 0 | -0.061 | -0.056 | 2.552 | -28.837 | -23.891 | 5.123 | -3.903 | -6.166 | -0.013 | |
| 9 | 9 | GLN | 0 | -0.066 | -0.025 | 3.736 | -0.329 | -0.148 | 0.005 | 0.016 | -0.203 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.892 | -0.921 | 6.124 | -28.921 | -28.921 | 0.000 | 0.000 | 0.000 | 0.000 |