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: YQR72
Calculation Name: 1L2Y-A-MD57-80500ps
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 | -24586.675968 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19984.433956 |
| FMO2-HF: Total energy | -4602.242012 |
| FMO2-MP2: Total energy | -4615.695795 |
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. |
| -145.626 | -131.787 | 8.792 | -9.728 | -12.907 | -0.104 |
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 | 0.046 | 0.005 | 2.435 | -2.703 | -1.250 | 2.551 | -1.345 | -2.659 | -0.009 | |
| 4 | 4 | GLN | 0 | -0.038 | -0.014 | 4.347 | 2.914 | 3.078 | -0.001 | -0.009 | -0.154 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.011 | -0.017 | 5.603 | -4.161 | -4.161 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.019 | -0.005 | 3.166 | -2.393 | -1.723 | 0.061 | -0.186 | -0.546 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.054 | 0.051 | 2.896 | -7.195 | -5.469 | 0.358 | -0.727 | -1.358 | -0.007 | |
| 8 | 8 | GLN | 0 | 0.056 | 0.020 | 2.217 | -22.487 | -18.821 | 2.545 | -3.196 | -3.016 | -0.028 | |
| 9 | 9 | GLN | 0 | -0.064 | -0.048 | 2.735 | -11.622 | -9.530 | 0.956 | -0.750 | -2.298 | -0.020 | |
| 10 | 10 | GLN | -1 | -0.855 | -0.918 | 2.394 | -97.979 | -93.911 | 2.322 | -3.515 | -2.876 | -0.040 |