![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2K7RR
Calculation Name: 1L2Y-A-MD54-55300ps
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 | -23267.842876 |
---|---|
FMO2-HF: Nuclear repulsion | 18665.701871 |
FMO2-HF: Total energy | -4602.141004 |
FMO2-MP2: Total energy | -4615.581188 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F008147/ligand_interaction/ligand_F008147.png)
Ligand Interaction
![ligand interaction](./Kdata/F008147/ligand_interaction/ligand_interaction_F008147.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. |
-19.921 | -16.125 | 1.603 | -2.117 | -3.281 | -0.016 |
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 | 0.046 | 0.033 | 2.522 | -7.019 | -3.836 | 1.596 | -1.971 | -2.807 | -0.017 | |
4 | 4 | GLN | 0 | -0.021 | -0.012 | 3.734 | 0.325 | 0.938 | 0.007 | -0.146 | -0.474 | 0.001 | |
5 | 5 | GLN | 0 | 0.044 | 0.008 | 7.494 | 1.131 | 1.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.049 | 0.018 | 8.538 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.048 | -0.034 | 4.847 | -1.609 | -1.609 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.066 | -0.032 | 8.872 | 1.531 | 1.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.029 | 0.026 | 11.555 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.927 | -0.964 | 15.019 | -16.193 | -16.193 | 0.000 | 0.000 | 0.000 | 0.000 |