![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4NQQN
Calculation Name: 1L2Y-A-MD56-92700ps
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 | -23558.142845 |
---|---|
FMO2-HF: Nuclear repulsion | 18955.995886 |
FMO2-HF: Total energy | -4602.146959 |
FMO2-MP2: Total energy | -4615.575347 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F010521/ligand_interaction/ligand_F010521.png)
Ligand Interaction
![ligand interaction](./Kdata/F010521/ligand_interaction/ligand_interaction_F010521.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. |
-25.778 | -21.287 | 2.586 | -2.96 | -4.117 | -0.017 |
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 | 0.068 | 0.045 | 3.584 | 5.139 | 7.423 | 0.069 | -0.932 | -1.421 | -0.001 | |
4 | 4 | GLN | 0 | 0.079 | 0.049 | 4.737 | -1.325 | -1.270 | -0.001 | -0.007 | -0.046 | 0.000 | |
5 | 5 | GLN | 0 | 0.003 | -0.003 | 2.353 | -13.696 | -11.775 | 2.520 | -2.017 | -2.424 | -0.016 | |
6 | 6 | GLN | 0 | -0.040 | -0.029 | 4.542 | 1.237 | 1.395 | -0.001 | -0.002 | -0.156 | 0.000 | |
7 | 7 | GLN | 0 | -0.014 | 0.013 | 4.316 | 2.848 | 2.921 | -0.001 | -0.002 | -0.070 | 0.000 | |
8 | 8 | GLN | 0 | -0.024 | -0.028 | 8.532 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.036 | -0.039 | 8.812 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.929 | -0.936 | 12.018 | -18.597 | -18.597 | 0.000 | 0.000 | 0.000 | 0.000 |