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: 7JKQK
Calculation Name: 1L2Y-A-MD57-85400ps
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:
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 | -23657.287009 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19055.065979 |
| FMO2-HF: Total energy | -4602.22103 |
| FMO2-MP2: Total energy | -4615.653955 |
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. |
| -71.556 | -64.252 | 11.955 | -6.685 | -12.575 | -0.06 |
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 | 0.093 | 0.038 | 3.350 | -5.373 | -2.835 | 0.116 | -1.036 | -1.618 | -0.004 | |
| 4 | 4 | GLN | 0 | -0.011 | -0.007 | 4.629 | 4.664 | 4.823 | -0.001 | -0.012 | -0.146 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.009 | -0.002 | 6.554 | -2.747 | -2.747 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.044 | -0.019 | 2.719 | 1.704 | 2.351 | 0.277 | -0.266 | -0.658 | 0.000 | |
| 7 | 7 | GLN | 0 | 0.039 | 0.036 | 2.071 | -11.265 | -12.087 | 6.644 | -2.650 | -3.173 | -0.037 | |
| 8 | 8 | GLN | 0 | 0.028 | 0.001 | 2.341 | -20.832 | -15.303 | 4.491 | -4.629 | -5.390 | -0.015 | |
| 9 | 9 | GLN | 0 | -0.088 | -0.061 | 2.634 | 0.034 | -0.821 | 0.429 | 1.922 | -1.496 | -0.004 | |
| 10 | 10 | GLN | -1 | -0.923 | -0.943 | 4.461 | -37.741 | -37.633 | -0.001 | -0.014 | -0.094 | 0.000 |