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: Q8M2Y
Calculation Name: 1L2Y-A-MD57-50900ps
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 | -24545.029671 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19942.727691 |
| FMO2-HF: Total energy | -4602.30198 |
| FMO2-MP2: Total energy | -4615.732272 |
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. |
| -130.345 | -125.071 | 25.937 | -13.897 | -17.312 | -0.142 |
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 | -0.012 | -0.015 | 3.357 | 4.343 | 6.084 | 0.022 | -0.697 | -1.065 | -0.002 | |
| 4 | 4 | GLN | 0 | 0.053 | 0.022 | 5.810 | 4.087 | 4.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.000 | -0.014 | 6.148 | -3.610 | -3.610 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.002 | 0.004 | 3.141 | -0.444 | 1.115 | 0.167 | -0.549 | -1.177 | 0.004 | |
| 7 | 7 | GLN | 0 | 0.046 | 0.065 | 2.722 | -8.164 | -6.113 | 2.073 | -1.396 | -2.727 | -0.017 | |
| 8 | 8 | GLN | 0 | -0.001 | -0.030 | 2.106 | -40.561 | -37.883 | 11.919 | -6.358 | -8.239 | -0.054 | |
| 9 | 9 | GLN | 0 | -0.070 | -0.020 | 3.234 | 0.648 | 0.599 | 0.033 | 0.384 | -0.368 | -0.001 | |
| 10 | 10 | GLN | -1 | -0.810 | -0.909 | 1.746 | -86.644 | -89.350 | 11.723 | -5.281 | -3.736 | -0.072 |