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: Q8LNY
Calculation Name: 1L2Y-A-MD57-70900ps
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 | -24966.317714 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20364.081171 |
| FMO2-HF: Total energy | -4602.236544 |
| FMO2-MP2: Total energy | -4615.686743 |
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. |
| -105.742 | -103.159 | 28.857 | -14.381 | -17.061 | -0.158 |
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 | 0.076 | 0.039 | 2.097 | -6.639 | -6.737 | 5.844 | -2.315 | -3.431 | -0.017 | |
| 4 | 4 | GLN | 0 | -0.047 | -0.038 | 4.450 | 6.354 | 6.511 | -0.001 | -0.005 | -0.151 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.016 | -0.003 | 5.359 | -2.830 | -2.830 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.005 | -0.001 | 2.663 | -9.641 | -7.608 | 0.492 | -0.916 | -1.609 | -0.010 | |
| 7 | 7 | GLN | 0 | 0.048 | 0.049 | 2.070 | -2.943 | -3.478 | 6.391 | -2.899 | -2.957 | -0.038 | |
| 8 | 8 | GLN | 0 | 0.040 | 0.003 | 2.158 | -17.721 | -15.823 | 5.725 | -3.114 | -4.510 | -0.021 | |
| 9 | 9 | GLN | 0 | -0.083 | -0.060 | 1.908 | -43.823 | -44.868 | 10.407 | -5.073 | -4.289 | -0.072 | |
| 10 | 10 | GLN | -1 | -0.871 | -0.922 | 4.305 | -28.499 | -28.326 | -0.001 | -0.059 | -0.114 | 0.000 |