FMODB ID: X6N2Z
Calculation Name: 1L2Y-A-MD4-78600ps
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 | -55049.834773 |
---|---|
FMO2-HF: Nuclear repulsion | 47610.759303 |
FMO2-HF: Total energy | -7439.07547 |
FMO2-MP2: Total energy | -7461.432321 |
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. |
5.124 | 8.449 | 8.981 | -4.979 | -7.327 | 0.02 |
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 | 0.110 | 0.086 | 3.074 | 4.940 | 9.068 | 0.470 | -1.981 | -2.618 | 0.001 | |
4 | 4 | ILE | 0 | 0.040 | 0.000 | 1.924 | -5.090 | -6.001 | 8.476 | -2.903 | -4.662 | 0.018 | |
5 | 5 | GLN | 0 | -0.034 | -0.019 | 3.779 | -3.162 | -3.054 | 0.035 | -0.095 | -0.047 | 0.001 | |
6 | 6 | TRP | 0 | 0.012 | 0.032 | 6.441 | 2.617 | 2.617 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.018 | -0.026 | 5.900 | 2.195 | 2.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.902 | 0.943 | 7.297 | 29.342 | 29.342 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.802 | -0.863 | 9.892 | -22.631 | -22.631 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.022 | -0.016 | 11.688 | 1.491 | 1.491 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.000 | -0.006 | 11.105 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | 0.006 | 0.008 | 11.960 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.042 | -0.010 | 15.340 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.002 | -0.023 | 13.380 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.022 | 0.013 | 15.842 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.809 | 0.901 | 10.058 | 24.124 | 24.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.014 | 0.015 | 14.049 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.020 | -0.025 | 9.393 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.082 | -0.041 | 6.212 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.904 | -0.945 | 7.846 | -29.752 | -29.752 | 0.000 | 0.000 | 0.000 | 0.000 |