FMODB ID: PJGL9
Calculation Name: 1L2Y-A-MD52-7900ps
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 | -21377.76087 |
---|---|
FMO2-HF: Nuclear repulsion | 16775.67267 |
FMO2-HF: Total energy | -4602.088201 |
FMO2-MP2: Total energy | -4615.504586 |
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. |
-22.892 | -16.878 | 6.821 | -6.029 | -6.805 | -0.049 |
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 | 0.000 | 0.014 | 2.740 | 3.265 | 9.146 | 0.893 | -2.961 | -3.813 | -0.008 | |
4 | 4 | GLN | 0 | 0.041 | 0.038 | 1.947 | -10.427 | -10.581 | 5.929 | -3.044 | -2.730 | -0.041 | |
5 | 5 | GLN | 0 | 0.005 | -0.008 | 4.350 | -1.770 | -1.483 | -0.001 | -0.024 | -0.262 | 0.000 | |
6 | 6 | GLN | 0 | 0.033 | 0.009 | 5.777 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.023 | -0.005 | 8.030 | -1.647 | -1.647 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.014 | 0.018 | 10.972 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.111 | -0.078 | 12.527 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.875 | -0.910 | 15.342 | -13.757 | -13.757 | 0.000 | 0.000 | 0.000 | 0.000 |