FMODB ID: XRLV8
Calculation Name: 1L2Y-A-MD49-83000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -25622.204018 |
---|---|
FMO2-HF: Nuclear repulsion | 21020.043726 |
FMO2-HF: Total energy | -4602.160291 |
FMO2-MP2: Total energy | -4615.649803 |
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. |
-79.682 | -74.52 | 27.108 | -15.269 | -16.999 | -0.106 |
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 | 0.027 | 0.044 | 2.106 | -3.947 | -1.529 | 4.077 | -2.420 | -4.075 | 0.019 | |
4 | 4 | GLN | 0 | 0.089 | 0.023 | 1.953 | -30.178 | -28.080 | 7.747 | -4.905 | -4.939 | -0.071 | |
5 | 5 | GLN | 0 | -0.047 | -0.044 | 2.348 | -18.428 | -14.626 | 2.018 | -2.753 | -3.067 | -0.042 | |
6 | 6 | GLN | 0 | 0.015 | 0.010 | 5.256 | 6.462 | 6.696 | -0.001 | -0.012 | -0.220 | 0.000 | |
7 | 7 | GLN | 0 | -0.054 | -0.004 | 7.838 | 4.614 | 4.614 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | 0.063 | 0.025 | 7.221 | 1.245 | 1.245 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.094 | -0.076 | 1.949 | -17.492 | -20.882 | 13.267 | -5.179 | -4.698 | -0.012 | |
10 | 10 | GLN | -1 | -0.923 | -0.930 | 5.601 | -21.958 | -21.958 | 0.000 | 0.000 | 0.000 | 0.000 |