FMODB ID: V2YL1
Calculation Name: 1L2Y-A-MD57-90400ps
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 | -24037.739477 |
---|---|
FMO2-HF: Nuclear repulsion | 19435.513775 |
FMO2-HF: Total energy | -4602.225703 |
FMO2-MP2: Total energy | -4615.660089 |
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. |
-125.154 | -118.175 | 24.118 | -14.828 | -16.268 | -0.162 |
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 | 0.037 | 0.009 | 3.234 | -0.221 | 1.724 | 0.043 | -0.889 | -1.098 | 0.000 | |
4 | 4 | GLN | 0 | 0.062 | 0.034 | 5.904 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.010 | -0.011 | 6.581 | -3.852 | -3.852 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.029 | -0.014 | 2.846 | -4.758 | -3.553 | 0.091 | -0.429 | -0.867 | 0.000 | |
7 | 7 | GLN | 0 | 0.048 | 0.034 | 1.885 | -18.778 | -18.967 | 7.808 | -3.838 | -3.781 | -0.049 | |
8 | 8 | GLN | 0 | 0.066 | 0.015 | 1.895 | -58.053 | -55.675 | 15.595 | -9.430 | -8.543 | -0.094 | |
9 | 9 | GLN | 0 | -0.030 | -0.012 | 2.400 | -3.722 | -2.082 | 0.581 | -0.242 | -1.979 | -0.019 | |
10 | 10 | GLN | -1 | -0.910 | -0.939 | 5.499 | -36.235 | -36.235 | 0.000 | 0.000 | 0.000 | 0.000 |