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: YQV52
Calculation Name: 1L2Y-A-MD56-32500ps
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:
Apendix: None
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 | -23670.891543 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19068.601504 |
| FMO2-HF: Total energy | -4602.29004 |
| FMO2-MP2: Total energy | -4615.714678 |
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. |
| -189.128 | -178.544 | 31.573 | -20.319 | -21.838 | -0.124 |
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 | 0.030 | 0.015 | 2.918 | -7.052 | -4.284 | 1.082 | -1.554 | -2.296 | -0.006 | |
| 4 | 4 | GLN | 0 | -0.013 | -0.016 | 3.814 | -2.065 | -1.669 | 0.004 | -0.073 | -0.327 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.042 | -0.007 | 2.658 | 3.280 | 4.990 | 1.112 | -1.002 | -1.819 | 0.010 | |
| 6 | 6 | GLN | 0 | 0.037 | 0.015 | 1.983 | -13.951 | -13.031 | 6.369 | -3.600 | -3.689 | -0.030 | |
| 7 | 7 | GLN | 0 | -0.025 | 0.002 | 1.945 | -11.263 | -13.340 | 11.091 | -3.724 | -5.290 | 0.026 | |
| 8 | 8 | GLN | 0 | 0.007 | 0.000 | 3.585 | -6.272 | -6.251 | 0.004 | 0.242 | -0.268 | 0.002 | |
| 9 | 9 | GLN | 0 | -0.031 | -0.018 | 3.249 | 3.323 | 3.783 | 0.012 | -0.096 | -0.376 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.835 | -0.913 | 1.927 | -155.128 | -148.742 | 11.899 | -10.512 | -7.773 | -0.126 |