FMODB ID: 8JQ9Y
Calculation Name: 1L2Y-A-MD57-70100ps
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 | -24527.487248 |
---|---|
FMO2-HF: Nuclear repulsion | 19925.277788 |
FMO2-HF: Total energy | -4602.20946 |
FMO2-MP2: Total energy | -4615.661903 |
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. |
-100.394 | -94.025 | 18.089 | -10.117 | -14.342 | -0.071 |
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 | 0.035 | 0.014 | 3.444 | -0.565 | 0.982 | 0.013 | -0.672 | -0.889 | -0.001 | |
4 | 4 | GLN | 0 | -0.011 | 0.005 | 6.034 | 5.687 | 5.687 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.036 | -0.014 | 5.650 | -6.319 | -6.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.017 | 0.003 | 1.970 | -5.725 | -6.632 | 8.093 | -2.481 | -4.705 | 0.019 | |
7 | 7 | GLN | 0 | -0.009 | 0.008 | 2.870 | -12.849 | -9.919 | 0.558 | -1.428 | -2.060 | -0.017 | |
8 | 8 | GLN | 0 | -0.016 | -0.034 | 1.976 | -52.193 | -49.450 | 9.422 | -5.539 | -6.627 | -0.072 | |
9 | 9 | GLN | 0 | -0.011 | -0.004 | 3.662 | -1.448 | -1.392 | 0.003 | 0.003 | -0.061 | 0.000 | |
10 | 10 | GLN | -1 | -0.892 | -0.932 | 6.725 | -26.982 | -26.982 | 0.000 | 0.000 | 0.000 | 0.000 |