FMODB ID: XQ1MY
Calculation Name: 1L2Y-A-MD4-24000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-03-06
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171117 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 20 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -54639.691091 |
---|---|
FMO2-HF: Nuclear repulsion | 47200.675552 |
FMO2-HF: Total energy | -7439.015539 |
FMO2-MP2: Total energy | -7461.376075 |
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:ASN)
Summations of interaction energy for
fragment #1(:1:ASN)
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. |
5.592 | 5.907 | 11.917 | -4.434 | -7.797 | 0.018 |
Interaction energy analysis for fragmet #1(:1:ASN)
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 | TYR | 0 | 0.073 | 0.038 | 2.452 | 4.647 | 7.373 | 2.961 | -2.019 | -3.668 | 0.002 | |
4 | 4 | ILE | 0 | 0.049 | 0.000 | 1.885 | -0.299 | -3.000 | 8.927 | -2.297 | -3.928 | 0.015 | |
5 | 5 | GLN | 0 | -0.057 | -0.012 | 3.830 | -0.030 | 0.260 | 0.029 | -0.118 | -0.201 | 0.001 | |
6 | 6 | TRP | 0 | 0.064 | 0.028 | 5.889 | 1.740 | 1.740 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.027 | -0.021 | 6.241 | 2.272 | 2.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.906 | 0.954 | 7.877 | 26.817 | 26.817 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.884 | -0.925 | 9.684 | -22.413 | -22.413 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.017 | 0.009 | 11.719 | 1.254 | 1.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.010 | -0.007 | 10.195 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.035 | -0.035 | 11.170 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.001 | 0.012 | 14.047 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.058 | -0.015 | 12.073 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.016 | 0.013 | 14.137 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.854 | 0.910 | 12.564 | 18.236 | 18.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.072 | 0.047 | 12.953 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.027 | -0.006 | 8.074 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.039 | -0.032 | 5.240 | 0.987 | 0.987 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.923 | -0.946 | 8.285 | -28.998 | -28.998 | 0.000 | 0.000 | 0.000 | 0.000 |