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: XQG1Y
Calculation Name: 1L2Y-A-MD51-64900ps
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:
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 | -23344.560971 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18742.413259 |
| FMO2-HF: Total energy | -4602.147712 |
| FMO2-MP2: Total energy | -4615.589786 |
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. |
| -65.222 | -71.656 | 42.584 | -16.395 | -19.755 | -0.072 |
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 | 0.018 | 0.040 | 2.335 | 9.535 | 14.248 | 0.907 | -1.982 | -3.638 | -0.004 | |
| 4 | 4 | GLN | 0 | 0.085 | 0.030 | 3.385 | -8.260 | -7.612 | 0.024 | -0.418 | -0.254 | -0.003 | |
| 5 | 5 | GLN | 0 | 0.012 | 0.018 | 3.190 | 3.478 | 4.805 | 0.028 | -0.610 | -0.745 | -0.002 | |
| 6 | 6 | GLN | 0 | 0.025 | 0.003 | 1.831 | -22.643 | -25.332 | 9.590 | -3.568 | -3.333 | -0.043 | |
| 7 | 7 | GLN | 0 | -0.016 | 0.018 | 3.430 | 1.311 | 3.397 | 0.164 | -1.151 | -1.099 | -0.002 | |
| 8 | 8 | GLN | 0 | -0.022 | -0.030 | 1.714 | -25.258 | -34.186 | 24.071 | -8.686 | -6.456 | -0.041 | |
| 9 | 9 | GLN | 0 | -0.029 | -0.008 | 2.000 | 2.378 | -1.398 | 7.796 | 0.086 | -4.106 | 0.022 | |
| 10 | 10 | GLN | -1 | -0.950 | -0.967 | 3.949 | -25.763 | -25.578 | 0.004 | -0.066 | -0.124 | 0.001 |