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: 8J7VY
Calculation Name: 1L2Y-A-MD57-48100ps
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 | -23883.233211 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19281.085622 |
| FMO2-HF: Total energy | -4602.147589 |
| FMO2-MP2: Total energy | -4615.590374 |
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. |
| -62.641 | -62.105 | 19.886 | -9.535 | -10.886 | -0.07 |
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 | 0.076 | 0.042 | 2.469 | -2.600 | 0.412 | 1.753 | -1.772 | -2.992 | -0.006 | |
| 4 | 4 | GLN | 0 | 0.046 | 0.013 | 4.315 | 3.114 | 3.180 | 0.000 | -0.029 | -0.038 | 0.000 | |
| 5 | 5 | GLN | 0 | -0.042 | -0.035 | 7.542 | -2.460 | -2.460 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | 0.037 | 0.019 | 8.373 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 7 | 7 | GLN | 0 | -0.046 | 0.005 | 4.629 | -3.113 | -3.033 | -0.001 | -0.005 | -0.073 | 0.000 | |
| 8 | 8 | GLN | 0 | 0.002 | -0.017 | 4.141 | -0.555 | 0.103 | -0.001 | -0.384 | -0.273 | -0.001 | |
| 9 | 9 | GLN | 0 | 0.000 | 0.027 | 1.696 | -18.101 | -24.585 | 16.402 | -6.355 | -3.563 | -0.050 | |
| 10 | 10 | GLN | -1 | -0.915 | -0.951 | 2.722 | -39.576 | -36.372 | 1.733 | -0.990 | -3.947 | -0.013 |