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: XRL68
Calculation Name: 1L2Y-A-MD49-85000ps
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:
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 | -25733.529393 |
|---|---|
| FMO2-HF: Nuclear repulsion | 21131.357242 |
| FMO2-HF: Total energy | -4602.172151 |
| FMO2-MP2: Total energy | -4615.667887 |
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. |
| -35.458 | -37.056 | 20.865 | -8.94 | -10.325 | -0.027 |
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 | 0.149 | 0.086 | 1.810 | -4.923 | -7.839 | 11.809 | -4.283 | -4.611 | 0.026 | |
| 4 | 4 | GLN | 0 | -0.020 | -0.017 | 3.288 | -9.147 | -7.106 | 0.066 | -0.720 | -1.387 | -0.003 | |
| 5 | 5 | GLN | 0 | -0.083 | -0.053 | 2.996 | 6.193 | 7.331 | 0.049 | -0.435 | -0.751 | -0.002 | |
| 6 | 6 | GLN | 0 | 0.000 | -0.001 | 4.808 | 5.373 | 5.626 | -0.001 | -0.024 | -0.227 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.046 | -0.016 | 6.874 | 3.222 | 3.222 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.031 | 0.018 | 6.398 | 3.702 | 3.702 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.063 | -0.037 | 1.859 | -16.624 | -18.818 | 8.943 | -3.475 | -3.274 | -0.048 | |
| 10 | 10 | GLN | -1 | -0.904 | -0.935 | 5.348 | -23.254 | -23.174 | -0.001 | -0.003 | -0.075 | 0.000 |