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: R1L58
Calculation Name: 1L2Y-A-MD57-65000ps
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 | -24971.124327 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20368.826632 |
| FMO2-HF: Total energy | -4602.297696 |
| FMO2-MP2: Total energy | -4615.754238 |
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. |
| -105.549 | -92.297 | 12.984 | -11.562 | -14.675 | -0.128 |
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 | 0.093 | 0.042 | 3.072 | -6.750 | -4.129 | 0.147 | -1.272 | -1.497 | -0.003 | |
| 4 | 4 | GLN | 0 | -0.036 | -0.023 | 5.607 | 5.568 | 5.568 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.018 | 0.011 | 6.418 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.026 | -0.009 | 2.592 | -5.654 | -4.458 | 0.182 | -0.366 | -1.012 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.036 | 0.036 | 2.004 | -14.643 | -13.471 | 5.370 | -3.180 | -3.362 | -0.044 | |
| 8 | 8 | GLN | 0 | -0.001 | -0.025 | 2.316 | -30.845 | -24.940 | 5.067 | -4.794 | -6.177 | -0.044 | |
| 9 | 9 | GLN | 0 | -0.079 | -0.059 | 2.390 | -18.121 | -15.804 | 2.219 | -1.939 | -2.598 | -0.037 | |
| 10 | 10 | GLN | -1 | -0.864 | -0.913 | 4.911 | -33.510 | -33.469 | -0.001 | -0.011 | -0.029 | 0.000 |