FMODB ID: PLV99
Calculation Name: 1L2Y-A-MD49-83700ps
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 | -25222.684154 |
---|---|
FMO2-HF: Nuclear repulsion | 20620.373266 |
FMO2-HF: Total energy | -4602.310889 |
FMO2-MP2: Total energy | -4615.761368 |
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. |
-77.882 | -74.864 | 24.334 | -12.608 | -14.743 | -0.078 |
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 | 0.030 | 0.024 | 1.825 | -2.586 | -5.263 | 12.005 | -4.296 | -5.032 | 0.036 | |
4 | 4 | GLN | 0 | 0.035 | 0.014 | 2.211 | -24.675 | -21.595 | 3.659 | -2.949 | -3.790 | -0.039 | |
5 | 5 | GLN | 0 | -0.065 | -0.062 | 2.182 | -20.126 | -17.055 | 3.094 | -3.021 | -3.144 | -0.040 | |
6 | 6 | GLN | 0 | 0.049 | 0.041 | 5.021 | 5.060 | 5.258 | -0.001 | -0.017 | -0.179 | 0.000 | |
7 | 7 | GLN | 0 | -0.035 | 0.005 | 7.100 | 4.730 | 4.730 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.040 | 0.010 | 7.043 | 2.971 | 2.971 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.080 | -0.043 | 1.993 | -17.231 | -17.885 | 5.577 | -2.325 | -2.598 | -0.035 | |
10 | 10 | GLN | -1 | -0.874 | -0.918 | 5.827 | -26.025 | -26.025 | 0.000 | 0.000 | 0.000 | 0.000 |