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: 5951Z
Calculation Name: 1L2Y-A-MD57-90600ps
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 | -24481.524411 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19879.296343 |
| FMO2-HF: Total energy | -4602.228068 |
| FMO2-MP2: Total energy | -4615.683395 |
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. |
| -130.512 | -117.781 | 17.314 | -13.478 | -16.568 | -0.136 |
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 | 0.060 | 0.017 | 3.007 | -7.624 | -5.670 | 0.276 | -0.905 | -1.325 | -0.003 | |
| 4 | 4 | GLN | 0 | 0.024 | 0.012 | 5.270 | 1.764 | 1.863 | -0.001 | -0.001 | -0.097 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.045 | -0.048 | 5.877 | -4.557 | -4.557 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.052 | 0.039 | 1.984 | -16.937 | -16.646 | 5.933 | -2.508 | -3.717 | -0.025 | |
| 7 | 7 | GLN | 0 | -0.004 | 0.020 | 2.716 | -3.967 | -1.869 | 1.539 | -1.404 | -2.233 | -0.016 | |
| 8 | 8 | GLN | 0 | 0.025 | -0.017 | 2.301 | -47.094 | -39.731 | 3.377 | -5.049 | -5.690 | -0.053 | |
| 9 | 9 | GLN | 0 | -0.030 | 0.012 | 2.225 | -13.022 | -12.161 | 6.191 | -3.602 | -3.451 | -0.039 | |
| 10 | 10 | GLN | -1 | -0.893 | -0.951 | 4.671 | -39.075 | -39.010 | -0.001 | -0.009 | -0.055 | 0.000 |