FMODB ID: XRK78
Calculation Name: 1L2Y-A-MD50-71000ps
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 | -22986.033168 |
---|---|
FMO2-HF: Nuclear repulsion | 18383.892155 |
FMO2-HF: Total energy | -4602.141013 |
FMO2-MP2: Total energy | -4615.564532 |
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. |
-70.544 | -58.826 | 15.423 | -10.514 | -16.626 | -0.068 |
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 | 0.057 | 0.035 | 2.203 | -14.347 | -7.650 | 6.334 | -4.903 | -8.128 | -0.005 | |
4 | 4 | GLN | 0 | 0.094 | 0.050 | 2.960 | -2.618 | -1.845 | 0.184 | -0.119 | -0.838 | -0.005 | |
5 | 5 | GLN | 0 | -0.012 | -0.008 | 2.653 | 2.530 | 3.220 | 0.198 | -0.240 | -0.648 | 0.000 | |
6 | 6 | GLN | 0 | 0.020 | 0.020 | 1.912 | -15.719 | -16.540 | 6.650 | -2.938 | -2.891 | -0.037 | |
7 | 7 | GLN | 0 | 0.038 | 0.013 | 2.663 | -20.026 | -15.856 | 2.057 | -2.291 | -3.936 | -0.021 | |
8 | 8 | GLN | 0 | -0.064 | -0.042 | 4.338 | 4.068 | 4.277 | 0.000 | -0.023 | -0.185 | 0.000 | |
9 | 9 | GLN | 0 | -0.070 | -0.062 | 6.686 | -1.335 | -1.335 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.880 | -0.893 | 7.020 | -23.097 | -23.097 | 0.000 | 0.000 | 0.000 | 0.000 |