FMODB ID: XRLN8
Calculation Name: 1L2Y-A-MD49-61000ps
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 | -24127.066713 |
---|---|
FMO2-HF: Nuclear repulsion | 19524.948578 |
FMO2-HF: Total energy | -4602.118135 |
FMO2-MP2: Total energy | -4615.548055 |
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. |
-40.405 | -34.728 | 12.952 | -7.421 | -11.205 | -0.053 |
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 | 0.076 | 0.026 | 2.890 | -3.630 | -1.117 | 0.238 | -1.200 | -1.550 | -0.008 | |
4 | 4 | GLN | 0 | 0.015 | -0.002 | 5.147 | -1.526 | -1.340 | -0.001 | -0.007 | -0.177 | 0.000 | |
5 | 5 | GLN | 0 | 0.021 | 0.013 | 2.496 | -4.654 | -1.294 | 2.126 | -1.880 | -3.605 | -0.017 | |
6 | 6 | GLN | 0 | 0.010 | 0.029 | 1.751 | -4.830 | -8.284 | 9.821 | -2.714 | -3.653 | -0.013 | |
7 | 7 | GLN | 0 | -0.076 | -0.058 | 2.715 | -9.154 | -6.082 | 0.768 | -1.620 | -2.220 | -0.015 | |
8 | 8 | GLN | 0 | -0.010 | -0.008 | 5.722 | 3.440 | 3.440 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.053 | 0.031 | 8.403 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.964 | -0.952 | 11.908 | -21.277 | -21.277 | 0.000 | 0.000 | 0.000 | 0.000 |