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: LLVQ9
Calculation Name: 1L2Y-A-MD57-73700ps
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 | -24463.549988 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19861.321414 |
| FMO2-HF: Total energy | -4602.228574 |
| FMO2-MP2: Total energy | -4615.687248 |
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. |
| -97.599 | -88.179 | 9.872 | -8.43 | -10.862 | -0.085 |
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 | 0.108 | 0.045 | 2.404 | -8.506 | -6.152 | 1.494 | -1.595 | -2.253 | -0.018 | |
| 4 | 4 | GLN | 0 | -0.030 | 0.008 | 5.048 | 1.338 | 1.479 | -0.001 | -0.004 | -0.135 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.040 | -0.017 | 6.190 | -4.542 | -4.542 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.044 | 0.001 | 2.588 | -3.447 | -2.185 | 0.491 | -0.540 | -1.214 | 0.003 | |
| 7 | 7 | GLN | 0 | 0.054 | 0.038 | 1.930 | -17.790 | -17.432 | 6.909 | -3.566 | -3.701 | -0.051 | |
| 8 | 8 | GLN | 0 | -0.071 | -0.057 | 2.958 | -30.399 | -25.382 | 0.978 | -2.621 | -3.374 | -0.018 | |
| 9 | 9 | GLN | 0 | -0.026 | -0.028 | 3.951 | -5.698 | -5.410 | 0.001 | -0.104 | -0.185 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.888 | -0.905 | 6.211 | -28.555 | -28.555 | 0.000 | 0.000 | 0.000 | 0.000 |