FMODB ID: 7J5KK
Calculation Name: 1L2Y-A-MD58-97400ps
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 | -24813.733848 |
---|---|
FMO2-HF: Nuclear repulsion | 20211.605998 |
FMO2-HF: Total energy | -4602.127851 |
FMO2-MP2: Total energy | -4615.5982 |
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. |
-94.17 | -91.704 | 27.288 | -15.012 | -14.742 | -0.121 |
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 | 0.051 | 0.057 | 1.809 | -18.196 | -20.568 | 13.305 | -6.138 | -4.795 | -0.048 | |
4 | 4 | GLN | 0 | 0.107 | 0.042 | 4.871 | -1.796 | -1.781 | -0.001 | -0.009 | -0.005 | 0.000 | |
5 | 5 | GLN | 0 | -0.044 | -0.014 | 7.226 | -1.577 | -1.577 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.048 | -0.002 | 2.171 | -27.600 | -25.073 | 7.819 | -5.121 | -5.225 | -0.038 | |
7 | 7 | GLN | 0 | -0.021 | -0.005 | 5.086 | -0.747 | -0.592 | -0.001 | -0.009 | -0.145 | 0.000 | |
8 | 8 | GLN | 0 | -0.049 | -0.021 | 6.529 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.034 | -0.013 | 6.708 | 2.339 | 2.339 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.927 | -0.932 | 2.005 | -48.086 | -45.945 | 6.166 | -3.735 | -4.572 | -0.035 |