FMODB ID: N36LQ
Calculation Name: 1L2Y-A-MD58-18000ps
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 | -22348.161152 |
---|---|
FMO2-HF: Nuclear repulsion | 17745.902948 |
FMO2-HF: Total energy | -4602.258204 |
FMO2-MP2: Total energy | -4615.668324 |
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. |
-81.172 | -82.206 | 26.768 | -12.217 | -13.514 | -0.044 |
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 | -0.005 | -0.011 | 1.849 | -8.783 | -9.174 | 12.899 | -6.268 | -6.240 | 0.002 | |
4 | 4 | GLN | 0 | 0.038 | 0.018 | 3.945 | -6.079 | -5.931 | 0.001 | -0.087 | -0.062 | 0.000 | |
5 | 5 | GLN | 0 | -0.022 | -0.011 | 5.877 | -1.500 | -1.500 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.016 | 0.016 | 1.804 | -35.651 | -37.486 | 13.636 | -5.555 | -6.245 | -0.048 | |
7 | 7 | GLN | 0 | 0.023 | 0.017 | 2.595 | 1.059 | 2.020 | 0.233 | -0.299 | -0.894 | 0.002 | |
8 | 8 | GLN | 0 | -0.049 | -0.055 | 4.420 | -7.660 | -7.577 | -0.001 | -0.008 | -0.073 | 0.000 | |
9 | 9 | GLN | 0 | -0.043 | -0.010 | 7.082 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.874 | -0.910 | 8.716 | -22.752 | -22.752 | 0.000 | 0.000 | 0.000 | 0.000 |