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: P86YY
Calculation Name: 1L2Y-A-MD50-72100ps
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 | -23330.833798 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18728.680727 |
| FMO2-HF: Total energy | -4602.153071 |
| FMO2-MP2: Total energy | -4615.586111 |
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. |
| -52.708 | -48.757 | 12.012 | -3.863 | -12.099 | -0.034 |
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 | -0.083 | -0.038 | 2.321 | -8.045 | -5.234 | 1.824 | -1.347 | -3.288 | 0.000 | |
| 4 | 4 | GLN | 0 | 0.033 | 0.028 | 3.859 | -3.100 | -2.754 | 0.000 | -0.095 | -0.251 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.048 | 0.015 | 3.986 | 3.982 | 4.158 | -0.001 | -0.046 | -0.129 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.029 | 0.025 | 2.225 | -13.390 | -12.769 | 2.474 | -1.338 | -1.757 | -0.020 | |
| 7 | 7 | GLN | 0 | 0.026 | 0.017 | 2.374 | -11.883 | -10.442 | 7.392 | -2.728 | -6.104 | -0.015 | |
| 8 | 8 | GLN | 0 | -0.105 | -0.072 | 3.345 | 4.302 | 2.785 | 0.324 | 1.697 | -0.504 | 0.001 | |
| 9 | 9 | GLN | 0 | -0.019 | -0.017 | 6.765 | -1.803 | -1.803 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 10 | 10 | GLN | -1 | -0.891 | -0.921 | 4.198 | -22.771 | -22.698 | -0.001 | -0.006 | -0.066 | 0.000 |