![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XQJ7Y
Calculation Name: 1L2Y-A-MD50-80900ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -22562.981663 |
---|---|
FMO2-HF: Nuclear repulsion | 17960.842506 |
FMO2-HF: Total energy | -4602.139157 |
FMO2-MP2: Total energy | -4615.544576 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F004403/ligand_interaction/ligand_F004403.png)
Ligand Interaction
![ligand interaction](./Kdata/F004403/ligand_interaction/ligand_interaction_F004403.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. |
-22.992 | -19.898 | 0.343 | -1.581 | -1.855 | -0.011 |
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 | 0.009 | 0.011 | 2.853 | 0.431 | 3.415 | 0.344 | -1.578 | -1.750 | -0.011 | |
4 | 4 | GLN | 0 | 0.026 | 0.027 | 4.917 | 1.512 | 1.622 | -0.001 | -0.003 | -0.105 | 0.000 | |
5 | 5 | GLN | 0 | -0.056 | -0.036 | 7.570 | 3.462 | 3.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.030 | -0.003 | 10.322 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.030 | 0.003 | 12.277 | 1.624 | 1.624 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.011 | 0.004 | 14.297 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.033 | -0.024 | 15.306 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.928 | -0.944 | 9.567 | -29.384 | -29.384 | 0.000 | 0.000 | 0.000 | 0.000 |