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: P34VL
Calculation Name: 1L2Y-A-MD50-67800ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -23835.714896 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19233.418972 |
| FMO2-HF: Total energy | -4602.295924 |
| FMO2-MP2: Total energy | -4615.705094 |
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. |
| -150.582 | -136.824 | 21.741 | -17.968 | -17.531 | -0.177 |
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 | 0.050 | 0.046 | 2.947 | 6.109 | 10.597 | 0.061 | -2.205 | -2.343 | -0.006 | |
| 4 | 4 | GLN | 0 | 0.006 | -0.005 | 1.782 | -18.318 | -21.988 | 10.869 | -3.983 | -3.216 | -0.044 | |
| 5 | 5 | GLN | 0 | -0.010 | -0.006 | 3.318 | 1.329 | 2.192 | 0.108 | -0.289 | -0.682 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.031 | 0.016 | 2.874 | -15.292 | -10.531 | 1.924 | -2.169 | -4.516 | 0.001 | |
| 7 | 7 | GLN | 0 | -0.012 | 0.006 | 3.371 | 6.817 | 6.959 | 0.064 | 0.289 | -0.495 | 0.001 | |
| 8 | 8 | GLN | 0 | 0.040 | 0.008 | 5.169 | -3.638 | -3.446 | -0.001 | -0.004 | -0.187 | 0.000 | |
| 9 | 9 | GLN | 0 | -0.086 | -0.042 | 6.701 | -1.565 | -1.565 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.810 | -0.877 | 1.837 | -126.024 | -119.042 | 8.716 | -9.607 | -6.092 | -0.129 |