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: 1J9KZ
Calculation Name: 1L2Y-A-MD57-90300ps
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 | -24044.055731 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19441.86264 |
| FMO2-HF: Total energy | -4602.193091 |
| FMO2-MP2: Total energy | -4615.637886 |
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. |
| -101.683 | -90.696 | 11.977 | -8.875 | -14.086 | -0.09 |
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 | 0.068 | 0.011 | 2.924 | -0.602 | 2.228 | 0.170 | -1.446 | -1.553 | -0.008 | |
| 4 | 4 | GLN | 0 | 0.073 | 0.061 | 5.396 | 2.238 | 2.356 | -0.001 | -0.001 | -0.115 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.043 | -0.056 | 6.185 | -3.346 | -3.346 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.012 | 0.005 | 3.571 | -1.637 | -1.053 | 0.011 | -0.085 | -0.509 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.009 | 0.037 | 2.871 | -12.381 | -9.878 | 1.279 | -1.420 | -2.362 | -0.014 | |
| 8 | 8 | GLN | 0 | 0.028 | -0.019 | 2.141 | -52.526 | -47.499 | 10.278 | -6.568 | -8.737 | -0.064 | |
| 9 | 9 | GLN | 0 | -0.085 | -0.028 | 2.915 | -1.320 | -1.395 | 0.240 | 0.645 | -0.810 | -0.004 | |
| 10 | 10 | GLN | -1 | -0.876 | -0.936 | 5.754 | -32.109 | -32.109 | 0.000 | 0.000 | 0.000 | 0.000 |