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: 7JK3K
Calculation Name: 1L2Y-A-MD57-61400ps
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 | -24979.803966 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20377.496622 |
| FMO2-HF: Total energy | -4602.307344 |
| FMO2-MP2: Total energy | -4615.761632 |
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. |
| -156.168 | -145.564 | 18.884 | -13.24 | -16.248 | -0.154 |
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 | 0.081 | 0.028 | 1.977 | -14.211 | -13.598 | 6.183 | -3.260 | -3.536 | -0.035 | |
| 4 | 4 | GLN | 0 | -0.003 | 0.004 | 3.832 | 7.660 | 7.899 | -0.001 | -0.008 | -0.230 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.039 | -0.038 | 6.122 | -1.516 | -1.516 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.011 | 0.005 | 3.008 | -5.951 | -4.342 | 0.240 | -0.614 | -1.235 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.011 | -0.010 | 3.164 | -4.763 | -3.013 | 0.218 | -0.767 | -1.201 | -0.007 | |
| 8 | 8 | GLN | 0 | 0.049 | 0.010 | 2.430 | -41.662 | -35.754 | 4.709 | -4.634 | -5.982 | -0.053 | |
| 9 | 9 | GLN | 0 | -0.043 | -0.027 | 2.924 | -12.750 | -10.945 | 0.246 | -0.847 | -1.204 | -0.012 | |
| 10 | 10 | GLN | -1 | -0.842 | -0.899 | 1.868 | -82.975 | -84.295 | 7.289 | -3.110 | -2.860 | -0.047 |