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: Z2LJN
Calculation Name: 1L2Y-A-MD57-53100ps
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 | -24440.358096 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19838.030789 |
| FMO2-HF: Total energy | -4602.327308 |
| FMO2-MP2: Total energy | -4615.744264 |
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. |
| -107.281 | -94.572 | 5.218 | -7.893 | -10.033 | -0.07 |
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 | -0.016 | 3.060 | 1.025 | 3.314 | 0.292 | -1.136 | -1.445 | -0.004 | |
| 4 | 4 | GLN | 0 | 0.038 | 0.022 | 5.110 | 4.898 | 5.037 | -0.001 | -0.002 | -0.135 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.015 | -0.005 | 6.049 | -3.584 | -3.584 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.055 | -0.034 | 3.103 | 1.087 | 2.593 | 0.363 | -0.472 | -1.396 | 0.003 | |
| 7 | 7 | GLN | 0 | 0.047 | 0.050 | 3.422 | 0.641 | 1.844 | 0.085 | -0.400 | -0.889 | -0.003 | |
| 8 | 8 | GLN | 0 | -0.011 | -0.039 | 2.665 | -23.839 | -19.933 | 0.942 | -2.226 | -2.622 | -0.026 | |
| 9 | 9 | GLN | 0 | -0.003 | 0.028 | 3.753 | 0.472 | 0.882 | 0.007 | -0.092 | -0.325 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.873 | -0.931 | 2.332 | -87.981 | -84.725 | 3.530 | -3.565 | -3.221 | -0.040 |