![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2KRQR
Calculation Name: 1L2Y-A-MD57-49300ps
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 | -22935.655993 |
---|---|
FMO2-HF: Nuclear repulsion | 18333.475807 |
FMO2-HF: Total energy | -4602.180185 |
FMO2-MP2: Total energy | -4615.596358 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F011087/ligand_interaction/ligand_F011087.png)
Ligand Interaction
![ligand interaction](./Kdata/F011087/ligand_interaction/ligand_interaction_F011087.png)
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. |
-36.673 | -32.461 | 1.099 | -2.25 | -3.061 | -0.018 |
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 | 0.072 | 0.011 | 3.326 | -4.236 | -2.135 | 0.065 | -1.019 | -1.148 | -0.004 | |
4 | 4 | GLN | 0 | -0.012 | 0.008 | 5.450 | 5.334 | 5.334 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.018 | -0.010 | 8.997 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.011 | 0.014 | 9.453 | 1.599 | 1.599 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.041 | -0.014 | 8.772 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.029 | 0.021 | 6.725 | -5.204 | -5.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.058 | -0.049 | 2.262 | -7.949 | -5.838 | 1.034 | -1.231 | -1.913 | -0.014 | |
10 | 10 | GLN | -1 | -0.919 | -0.938 | 5.750 | -25.346 | -25.346 | 0.000 | 0.000 | 0.000 | 0.000 |