FMODB ID: N338Q
Calculation Name: 1L2Y-A-MD54-96000ps
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 | -24513.552697 |
---|---|
FMO2-HF: Nuclear repulsion | 19911.481267 |
FMO2-HF: Total energy | -4602.071429 |
FMO2-MP2: Total energy | -4615.536936 |
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. |
-42.65 | -33.464 | 11.897 | -8.142 | -12.939 | -0.018 |
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 | 0.029 | 0.030 | 2.562 | -5.486 | 0.708 | 4.303 | -4.137 | -6.360 | -0.008 | |
4 | 4 | GLN | 0 | 0.044 | 0.044 | 2.188 | -2.415 | -1.810 | 4.528 | -1.744 | -3.388 | 0.020 | |
5 | 5 | GLN | 0 | 0.029 | 0.001 | 2.163 | -19.122 | -16.880 | 3.067 | -2.242 | -3.066 | -0.030 | |
6 | 6 | GLN | 0 | -0.009 | 0.004 | 4.516 | 3.907 | 4.052 | -0.001 | -0.019 | -0.125 | 0.000 | |
7 | 7 | GLN | 0 | -0.033 | -0.031 | 7.801 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.007 | -0.009 | 10.607 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.073 | -0.017 | 6.827 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.961 | -0.962 | 6.214 | -21.580 | -21.580 | 0.000 | 0.000 | 0.000 | 0.000 |