FMODB ID: LLGK9
Calculation Name: 1L2Y-A-MD57-51700ps
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 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24263.147352 |
---|---|
FMO2-HF: Nuclear repulsion | 19660.83916 |
FMO2-HF: Total energy | -4602.308192 |
FMO2-MP2: Total energy | -4615.70434 |
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. |
-148.139 | -136.27 | 15.645 | -12.757 | -14.758 | -0.105 |
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 | 0.029 | 0.028 | 2.168 | -4.576 | -2.187 | 2.877 | -1.894 | -3.373 | 0.020 | |
4 | 4 | GLN | 0 | 0.034 | 0.009 | 4.974 | -0.617 | -0.431 | -0.001 | -0.012 | -0.173 | 0.000 | |
5 | 5 | GLN | 0 | -0.058 | -0.054 | 6.423 | -3.101 | -3.101 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.003 | 0.020 | 2.834 | -1.585 | -0.738 | 0.066 | -0.209 | -0.704 | 0.000 | |
7 | 7 | GLN | 0 | 0.037 | 0.048 | 3.524 | -3.188 | -1.909 | 0.048 | -0.455 | -0.872 | -0.004 | |
8 | 8 | GLN | 0 | -0.004 | -0.028 | 2.470 | -17.125 | -14.250 | 1.752 | -2.307 | -2.319 | -0.026 | |
9 | 9 | GLN | 0 | 0.059 | 0.021 | 2.383 | -27.841 | -24.201 | 2.405 | -2.956 | -3.090 | -0.034 | |
10 | 10 | GLN | -1 | -0.904 | -0.932 | 1.934 | -90.106 | -89.453 | 8.498 | -4.924 | -4.227 | -0.061 |