FMODB ID: LLL29
Calculation Name: 1L2Y-A-MD55-17700ps
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 | -23806.876882 |
---|---|
FMO2-HF: Nuclear repulsion | 19204.74276 |
FMO2-HF: Total energy | -4602.134121 |
FMO2-MP2: Total energy | -4615.569429 |
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. |
-120.814 | -116.734 | 29.636 | -15.338 | -18.378 | -0.094 |
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 | 0.082 | 0.027 | 3.739 | 1.002 | 3.352 | 0.056 | -1.191 | -1.214 | 0.003 | |
4 | 4 | GLN | 0 | 0.017 | 0.012 | 6.451 | 2.797 | 2.797 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.030 | -0.004 | 6.193 | -1.957 | -1.957 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.026 | 0.024 | 2.262 | -19.603 | -17.778 | 5.532 | -3.473 | -3.884 | -0.033 | |
7 | 7 | GLN | 0 | -0.014 | -0.027 | 4.019 | -0.083 | 0.161 | 0.002 | -0.067 | -0.178 | 0.000 | |
8 | 8 | GLN | 0 | -0.013 | 0.002 | 2.204 | -25.947 | -21.384 | 2.986 | -3.290 | -4.260 | -0.015 | |
9 | 9 | GLN | 0 | -0.006 | 0.002 | 2.740 | -2.983 | -1.243 | 0.559 | -0.912 | -1.388 | -0.007 | |
10 | 10 | GLN | -1 | -0.904 | -0.926 | 1.839 | -74.040 | -80.682 | 20.501 | -6.405 | -7.454 | -0.042 |