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: YQRG2
Calculation Name: 1L2Y-A-MD57-88500ps
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 | -23935.104439 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19332.822809 |
| FMO2-HF: Total energy | -4602.28163 |
| FMO2-MP2: Total energy | -4615.723131 |
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. |
| -96.282 | -85.581 | 13.287 | -9.466 | -14.522 | -0.124 |
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 | 0.011 | -0.010 | 2.510 | -7.220 | -2.839 | 1.383 | -2.298 | -3.466 | -0.017 | |
| 4 | 4 | GLN | 0 | 0.048 | 0.021 | 3.773 | 2.180 | 2.488 | 0.001 | -0.002 | -0.307 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.036 | -0.034 | 5.595 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.001 | 0.004 | 2.004 | -13.079 | -12.607 | 6.659 | -3.313 | -3.817 | -0.025 | |
| 7 | 7 | GLN | 0 | 0.014 | 0.023 | 2.930 | -0.677 | -0.617 | 1.106 | 1.122 | -2.289 | -0.016 | |
| 8 | 8 | GLN | 0 | 0.081 | 0.034 | 2.589 | -23.326 | -20.712 | 1.846 | -2.184 | -2.275 | -0.026 | |
| 9 | 9 | GLN | 0 | -0.034 | -0.025 | 2.212 | -23.702 | -20.892 | 2.293 | -2.785 | -2.318 | -0.040 | |
| 10 | 10 | GLN | -1 | -0.942 | -0.953 | 4.766 | -29.408 | -29.352 | -0.001 | -0.006 | -0.050 | 0.000 |