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: KRGG3
Calculation Name: 1L2Y-A-MD56-8800ps
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 | -23082.008764 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18479.795222 |
| FMO2-HF: Total energy | -4602.213541 |
| FMO2-MP2: Total energy | -4615.627891 |
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. |
| -76.014 | -70.098 | 17.48 | -9.452 | -13.945 | -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 | 0.095 | 0.031 | 2.951 | -4.985 | -2.964 | 0.186 | -0.918 | -1.289 | -0.004 | |
| 4 | 4 | GLN | 0 | -0.027 | -0.008 | 5.759 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
| 5 | 5 | GLN | 0 | 0.067 | 0.064 | 2.255 | -11.517 | -8.388 | 2.413 | -2.460 | -3.083 | -0.018 | |
| 6 | 6 | GLN | 0 | -0.031 | -0.024 | 1.764 | -18.190 | -22.465 | 11.545 | -3.983 | -3.287 | -0.042 | |
| 7 | 7 | GLN | 0 | 0.027 | 0.023 | 3.171 | 0.874 | 2.458 | 0.869 | -0.627 | -1.825 | -0.001 | |
| 8 | 8 | GLN | 0 | -0.021 | -0.023 | 2.368 | -9.140 | -5.896 | 2.395 | -1.573 | -4.065 | -0.006 | |
| 9 | 9 | GLN | 0 | -0.030 | -0.024 | 3.386 | 5.249 | 5.412 | 0.073 | 0.114 | -0.351 | 0.001 | |
| 10 | 10 | GLN | -1 | -0.943 | -0.946 | 5.023 | -38.377 | -38.327 | -0.001 | -0.005 | -0.045 | 0.000 |