FMODB ID: X1J9Z
Calculation Name: 1L2Y-A-NMR5-Model6
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 | -54849.373428 |
---|---|
FMO2-HF: Nuclear repulsion | 47409.864726 |
FMO2-HF: Total energy | -7439.508702 |
FMO2-MP2: Total energy | -7461.794064 |
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. |
-7.73 | -3.111 | 1.027 | -2.474 | -3.173 | -0.014 |
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 | 0.088 | 0.021 | 3.580 | 7.770 | 10.966 | -0.006 | -1.623 | -1.567 | -0.004 |
4 | A | 4 | ILE | 0 | -0.006 | -0.001 | 2.409 | 3.513 | 4.304 | 1.029 | -0.574 | -1.246 | -0.008 |
5 | A | 5 | GLN | 0 | -0.013 | -0.012 | 5.637 | 8.104 | 8.104 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TRP | 0 | 0.012 | 0.009 | 7.478 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.004 | -0.014 | 7.717 | 2.913 | 2.913 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.899 | 0.948 | 9.761 | 24.821 | 24.821 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.904 | -0.950 | 11.770 | -21.728 | -21.728 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.016 | 0.018 | 13.512 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | -0.002 | 0.003 | 12.391 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.007 | 0.007 | 13.373 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.035 | -0.008 | 15.861 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.031 | -0.009 | 15.073 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.044 | -0.004 | 17.470 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.895 | 0.953 | 13.303 | 21.987 | 21.987 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.053 | 0.030 | 13.447 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.018 | -0.011 | 9.128 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.072 | -0.038 | 5.678 | 1.148 | 1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | -1 | -0.925 | -0.950 | 3.763 | -61.110 | -60.478 | 0.004 | -0.277 | -0.360 | -0.002 |