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: 1J91Z
Calculation Name: 1L2Y-A-MD57-92300ps
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 | -24520.901166 |
|---|---|
| FMO2-HF: Nuclear repulsion | 19918.611099 |
| FMO2-HF: Total energy | -4602.290067 |
| FMO2-MP2: Total energy | -4615.740638 |
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. |
| -133.487 | -123.211 | 29.102 | -18.507 | -20.87 | -0.185 |
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 | 0.092 | 0.040 | 2.874 | -3.349 | -0.978 | 0.471 | -1.197 | -1.644 | -0.006 | |
| 4 | 4 | GLN | 0 | 0.037 | 0.018 | 5.099 | 2.268 | 2.373 | -0.001 | -0.001 | -0.102 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.055 | 0.033 | 5.814 | -4.846 | -4.846 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 6 | 6 | GLN | 0 | -0.068 | -0.032 | 2.312 | -2.599 | -0.624 | 1.781 | -1.070 | -2.687 | 0.005 | |
| 7 | 7 | GLN | 0 | 0.019 | 0.008 | 1.959 | -21.682 | -20.505 | 7.900 | -4.544 | -4.533 | -0.066 | |
| 8 | 8 | GLN | 0 | 0.058 | 0.002 | 1.897 | -55.089 | -52.595 | 17.643 | -10.448 | -9.689 | -0.095 | |
| 9 | 9 | GLN | 0 | -0.075 | -0.036 | 2.585 | -13.963 | -11.867 | 1.309 | -1.239 | -2.166 | -0.023 | |
| 10 | 10 | GLN | -1 | -0.873 | -0.918 | 4.813 | -34.227 | -34.169 | -0.001 | -0.008 | -0.049 | 0.000 |