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: Q818Y
Calculation Name: 1L2Y-A-MD55-22900ps
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 | -23683.393342 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19081.155916 |
| FMO2-HF: Total energy | -4602.237426 |
| FMO2-MP2: Total energy | -4615.676337 |
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. |
| -85.082 | -76.617 | 11.48 | -5.981 | -13.964 | 0.01 |
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 | -0.005 | 0.005 | 2.956 | -1.394 | 0.997 | 0.188 | -1.113 | -1.467 | -0.007 | |
| 4 | 4 | GLN | 0 | 0.008 | 0.012 | 5.283 | 7.072 | 7.254 | -0.001 | -0.005 | -0.175 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.009 | -0.018 | 5.770 | -2.703 | -2.703 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.009 | 0.008 | 2.572 | -16.960 | -14.327 | 1.570 | -1.496 | -2.707 | -0.008 | |
| 7 | 7 | GLN | 0 | 0.054 | 0.022 | 2.443 | -3.172 | -2.177 | 2.864 | -1.640 | -2.219 | 0.014 | |
| 8 | 8 | GLN | 0 | -0.042 | -0.025 | 2.850 | 0.176 | -1.737 | 2.018 | 2.031 | -2.136 | 0.006 | |
| 9 | 9 | GLN | 0 | -0.077 | -0.035 | 2.074 | -13.515 | -13.245 | 4.277 | -1.890 | -2.657 | 0.020 | |
| 10 | 10 | GLN | -1 | -0.905 | -0.926 | 2.795 | -54.586 | -50.679 | 0.564 | -1.868 | -2.603 | -0.015 |