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: MMN5Z
Calculation Name: 1L2Y-A-MD56-33500ps
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 | -23252.689378 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18650.527765 |
| FMO2-HF: Total energy | -4602.161613 |
| FMO2-MP2: Total energy | -4615.580623 |
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. |
| -83.796 | -77.56 | 17.132 | -9.098 | -14.269 | -0.061 |
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 | 0.039 | 0.017 | 1.889 | -14.124 | -14.974 | 8.621 | -3.646 | -4.125 | -0.040 | |
| 4 | 4 | GLN | 0 | 0.032 | -0.007 | 2.427 | -10.220 | -9.047 | 2.047 | -1.337 | -1.884 | -0.019 | |
| 5 | 5 | GLN | 0 | -0.042 | 0.007 | 2.290 | 10.273 | 11.358 | 3.492 | -1.455 | -3.122 | 0.005 | |
| 6 | 6 | GLN | 0 | 0.036 | 0.016 | 2.499 | -4.636 | -3.073 | 0.705 | -0.892 | -1.375 | -0.016 | |
| 7 | 7 | GLN | 0 | 0.012 | 0.010 | 5.249 | 1.625 | 1.625 | -0.001 | -0.001 | 0.003 | 0.000 | |
| 8 | 8 | GLN | 0 | -0.026 | -0.036 | 5.023 | -3.165 | -3.034 | -0.001 | -0.001 | -0.129 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.078 | -0.019 | 2.533 | -8.057 | -5.559 | 2.269 | -1.495 | -3.272 | 0.011 | |
| 10 | 10 | GLN | -1 | -0.910 | -0.944 | 3.808 | -55.492 | -54.856 | 0.000 | -0.271 | -0.365 | -0.002 |