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: R1LN8
Calculation Name: 1L2Y-A-MD57-61000ps
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 | -24867.869422 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20265.618341 |
| FMO2-HF: Total energy | -4602.25108 |
| FMO2-MP2: Total energy | -4615.693355 |
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. |
| -136.693 | -127.697 | 21.79 | -13.744 | -17.044 | -0.147 |
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 | 0.069 | 0.040 | 3.310 | -3.590 | -1.718 | 0.104 | -0.679 | -1.297 | -0.002 | |
| 4 | 4 | GLN | 0 | 0.060 | 0.028 | 4.997 | 2.966 | 3.063 | -0.001 | -0.003 | -0.092 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.034 | -0.024 | 6.479 | -2.741 | -2.741 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.003 | 0.027 | 2.616 | 0.407 | 1.160 | 0.203 | -0.272 | -0.684 | 0.001 | |
| 7 | 7 | GLN | 0 | -0.016 | -0.016 | 2.260 | -9.544 | -6.723 | 1.988 | -2.446 | -2.364 | -0.035 | |
| 8 | 8 | GLN | 0 | 0.094 | 0.024 | 1.906 | -27.158 | -22.148 | 10.570 | -7.796 | -7.785 | -0.048 | |
| 9 | 9 | GLN | 0 | -0.055 | -0.020 | 2.372 | -26.862 | -27.191 | 1.926 | 0.649 | -2.246 | -0.023 | |
| 10 | 10 | GLN | -1 | -0.873 | -0.920 | 1.866 | -70.171 | -71.399 | 7.000 | -3.197 | -2.576 | -0.040 |