FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: GQZR1
Calculation Name: 1L2Y-A-MD58-96200ps
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
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 |
| Remarks |
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 | -24970.76107 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20368.62228 |
| FMO2-HF: Total energy | -4602.13879 |
| FMO2-MP2: Total energy | -4615.6402 |
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. |
| -90.043 | -82.821 | 23.632 | -15.72 | -15.134 | -0.116 |
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 | 0.067 | 0.041 | 2.233 | -16.544 | -12.453 | 3.571 | -3.896 | -3.766 | -0.029 | |
| 4 | 4 | GLN | 0 | 0.017 | 0.007 | 5.066 | -0.587 | -0.477 | -0.001 | -0.007 | -0.102 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.048 | 0.027 | 7.973 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.003 | 0.006 | 2.057 | -30.830 | -27.988 | 5.572 | -4.292 | -4.122 | -0.056 | |
| 7 | 7 | GLN | 0 | -0.080 | -0.055 | 2.597 | 4.139 | 5.167 | 0.824 | -0.697 | -1.155 | 0.001 | |
| 8 | 8 | GLN | 0 | -0.023 | -0.033 | 3.365 | 0.306 | 1.027 | 0.034 | -0.128 | -0.627 | -0.003 | |
| 9 | 9 | GLN | 0 | -0.018 | 0.000 | 5.424 | 2.849 | 2.849 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.916 | -0.917 | 1.917 | -50.689 | -52.259 | 13.632 | -6.700 | -5.362 | -0.029 |