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: X6R8Z
Calculation Name: 1L2Y-A-MD50-63200ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23021.394807 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18419.24649 |
| FMO2-HF: Total energy | -4602.148317 |
| FMO2-MP2: Total energy | -4615.568032 |
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. |
| -50.898 | -56.312 | 29.427 | -12.106 | -11.906 | -0.053 |
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 | -0.007 | 0.005 | 2.524 | 6.365 | 10.188 | 0.412 | -1.592 | -2.643 | -0.009 | |
| 4 | 4 | GLN | 0 | 0.082 | 0.048 | 3.734 | -5.194 | -4.941 | 0.003 | -0.158 | -0.098 | -0.001 | |
| 5 | 5 | GLN | 0 | -0.087 | -0.026 | 4.386 | -2.844 | -2.638 | -0.001 | -0.019 | -0.185 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.050 | 0.008 | 2.412 | -5.967 | -4.531 | 2.503 | -1.484 | -2.455 | -0.003 | |
| 7 | 7 | GLN | 0 | -0.060 | -0.036 | 2.462 | 5.399 | 5.908 | 0.554 | 0.267 | -1.330 | -0.003 | |
| 8 | 8 | GLN | 0 | 0.007 | -0.006 | 5.236 | -0.105 | -0.106 | -0.001 | 0.000 | 0.002 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.043 | -0.027 | 8.440 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.851 | -0.904 | 1.761 | -49.076 | -60.716 | 25.957 | -9.120 | -5.197 | -0.037 |