FMODB ID: XYQ12
Calculation Name: 1L2Y-A-NMR5-Model25
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: NMR
Registration Date: 2018-02-27
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20180117 |
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 | -54956.978909 |
---|---|
FMO2-HF: Nuclear repulsion | 47517.536108 |
FMO2-HF: Total energy | -7439.442801 |
FMO2-MP2: Total energy | -7461.740538 |
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(A:1:ASN)
Summations of interaction energy for
fragment #1(A: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. |
13.942 | 18.284 | 3.049 | -2.714 | -4.677 | -0.007 |
Interaction energy analysis for fragmet #1(A: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 | A | 3 | TYR | 0 | 0.084 | 0.048 | 2.919 | -2.912 | 0.602 | 0.153 | -1.490 | -2.178 | 0.006 |
4 | A | 4 | ILE | 0 | -0.006 | 0.001 | 2.005 | -0.780 | -0.400 | 2.899 | -1.190 | -2.088 | -0.013 |
5 | A | 5 | GLN | 0 | -0.003 | -0.005 | 4.694 | 8.921 | 9.144 | -0.001 | -0.026 | -0.196 | 0.000 |
6 | A | 6 | TRP | 0 | 0.019 | -0.002 | 6.789 | 3.567 | 3.567 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.026 | 0.007 | 7.742 | 3.105 | 3.105 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.886 | 0.953 | 8.637 | 26.252 | 26.252 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.862 | -0.872 | 10.437 | -19.502 | -19.502 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.050 | 0.037 | 12.695 | 1.761 | 1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.006 | 0.012 | 11.726 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.031 | -0.026 | 12.688 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.067 | -0.045 | 15.732 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | -0.049 | -0.079 | 14.405 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.037 | -0.008 | 16.490 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.910 | 0.960 | 10.990 | 20.718 | 20.718 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.035 | 0.017 | 12.643 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | 0.020 | 0.011 | 9.185 | -0.969 | -0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.092 | -0.036 | 4.921 | 0.653 | 0.694 | -0.001 | -0.003 | -0.037 | 0.000 |
20 | A | 20 | SER | -1 | -0.905 | -0.957 | 4.552 | -30.394 | -30.210 | -0.001 | -0.005 | -0.178 | 0.000 |