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: V2Y51
Calculation Name: 1L2Y-A-MD57-68400ps
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 | -25135.065158 |
|---|---|
| FMO2-HF: Nuclear repulsion | 20532.859062 |
| FMO2-HF: Total energy | -4602.206096 |
| FMO2-MP2: Total energy | -4615.684568 |
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. |
| -67.702 | -58.569 | 11.548 | -8.445 | -12.234 | -0.062 |
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 | 0.007 | 0.010 | 2.211 | -0.957 | 1.394 | 5.183 | -3.077 | -4.456 | 0.000 | |
| 4 | 4 | GLN | 0 | 0.059 | 0.045 | 4.418 | 3.799 | 3.960 | -0.001 | -0.010 | -0.150 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.001 | -0.017 | 6.604 | -1.982 | -1.982 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.042 | -0.030 | 2.089 | -19.638 | -18.279 | 4.659 | -2.428 | -3.590 | -0.033 | |
| 7 | 7 | GLN | 0 | 0.045 | 0.034 | 3.576 | -2.397 | -1.426 | 0.018 | -0.372 | -0.616 | -0.003 | |
| 8 | 8 | GLN | 0 | -0.048 | -0.060 | 2.680 | -22.909 | -18.667 | 1.690 | -2.536 | -3.395 | -0.026 | |
| 9 | 9 | GLN | 0 | -0.080 | -0.065 | 4.130 | -0.195 | -0.146 | -0.001 | -0.022 | -0.027 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.871 | -0.899 | 6.895 | -23.423 | -23.423 | 0.000 | 0.000 | 0.000 | 0.000 |