FMODB ID: PL6Y9
Calculation Name: 1L2Y-A-MD50-65700ps
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 | -22413.540481 |
---|---|
FMO2-HF: Nuclear repulsion | 17811.437904 |
FMO2-HF: Total energy | -4602.102578 |
FMO2-MP2: Total energy | -4615.512699 |
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. |
-37.323 | -29.869 | 6.883 | -5.85 | -8.487 | -0.055 |
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 | -0.006 | 0.001 | 2.798 | 4.746 | 7.809 | 0.176 | -1.321 | -1.918 | -0.003 | |
4 | 4 | GLN | 0 | 0.101 | 0.044 | 2.072 | -20.828 | -20.012 | 5.631 | -2.992 | -3.455 | -0.047 | |
5 | 5 | GLN | 0 | -0.069 | -0.041 | 3.002 | -0.230 | 1.332 | 0.515 | -0.793 | -1.283 | -0.006 | |
6 | 6 | GLN | 0 | 0.037 | 0.043 | 3.109 | -2.545 | -0.587 | 0.562 | -0.734 | -1.787 | 0.001 | |
7 | 7 | GLN | 0 | 0.005 | -0.024 | 4.877 | 3.905 | 3.960 | -0.001 | -0.010 | -0.044 | 0.000 | |
8 | 8 | GLN | 0 | 0.002 | 0.000 | 8.701 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.065 | -0.054 | 11.547 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.916 | -0.919 | 9.085 | -23.097 | -23.097 | 0.000 | 0.000 | 0.000 | 0.000 |