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: 5953Z
Calculation Name: 1L2Y-A-MD57-64600ps
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 | -25106.561231 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20504.246598 |
| FMO2-HF: Total energy | -4602.314633 |
| FMO2-MP2: Total energy | -4615.777001 |
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. |
| -134.168 | -125.429 | 20.281 | -12.225 | -16.795 | -0.123 |
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 | 0.112 | 0.049 | 2.627 | -8.000 | -5.904 | 0.596 | -1.078 | -1.613 | -0.010 | |
| 4 | 4 | GLN | 0 | -0.072 | -0.040 | 5.188 | 6.217 | 6.394 | -0.001 | -0.005 | -0.171 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.034 | -0.043 | 5.599 | -3.053 | -3.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.024 | 0.009 | 2.304 | -3.196 | -2.085 | 0.513 | -0.448 | -1.177 | 0.001 | |
| 7 | 7 | GLN | 0 | 0.102 | 0.072 | 1.860 | -15.600 | -17.548 | 10.325 | -4.234 | -4.142 | -0.053 | |
| 8 | 8 | GLN | 0 | -0.024 | -0.045 | 2.306 | -26.630 | -21.829 | 5.592 | -3.981 | -6.413 | -0.027 | |
| 9 | 9 | GLN | 0 | -0.028 | -0.010 | 3.211 | 2.682 | 2.615 | 0.044 | 0.568 | -0.545 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.862 | -0.930 | 2.358 | -86.588 | -84.019 | 3.212 | -3.047 | -2.734 | -0.033 |