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: XRV88
Calculation Name: 1L2Y-A-MD50-89000ps
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 | -23421.115992 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18818.944312 |
| FMO2-HF: Total energy | -4602.171679 |
| FMO2-MP2: Total energy | -4615.603458 |
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. |
| -53.206 | -46.22 | 12.846 | -7.01 | -12.822 | -0.045 |
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 | 0.010 | -0.010 | 2.721 | -6.206 | -2.672 | 0.683 | -1.791 | -2.426 | -0.012 | |
| 4 | 4 | GLN | 0 | 0.056 | 0.057 | 2.152 | 5.309 | 2.733 | 8.664 | -2.050 | -4.038 | -0.009 | |
| 5 | 5 | GLN | 0 | 0.039 | 0.016 | 3.602 | -9.656 | -8.925 | 0.028 | -0.359 | -0.400 | -0.002 | |
| 6 | 6 | GLN | 0 | -0.083 | -0.037 | 2.668 | -2.669 | -1.568 | 0.423 | -0.417 | -1.107 | -0.002 | |
| 7 | 7 | GLN | 0 | -0.028 | -0.013 | 4.083 | 10.210 | 10.362 | 0.000 | -0.033 | -0.119 | 0.000 | |
| 8 | 8 | GLN | 0 | -0.013 | -0.015 | 5.677 | -1.667 | -1.667 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.090 | -0.059 | 7.715 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.834 | -0.893 | 2.472 | -48.315 | -44.271 | 3.048 | -2.360 | -4.732 | -0.020 |