FMODB ID: P53KZ
Calculation Name: 1L2Y-A-MD4-45700ps
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 | -54930.87929 |
---|---|
FMO2-HF: Nuclear repulsion | 47491.863048 |
FMO2-HF: Total energy | -7439.016242 |
FMO2-MP2: Total energy | -7461.34004 |
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. |
17.407 | 23.763 | 6.156 | -4.254 | -8.258 | 0.033 |
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 | 0.115 | 0.090 | 2.434 | -0.962 | 2.277 | 2.812 | -2.273 | -3.779 | 0.013 | |
4 | 4 | ILE | 0 | 0.016 | -0.010 | 2.382 | -9.259 | -6.899 | 3.342 | -1.787 | -3.915 | 0.020 | |
5 | 5 | GLN | 0 | -0.065 | -0.019 | 3.451 | -4.796 | -4.329 | 0.004 | -0.182 | -0.289 | 0.000 | |
6 | 6 | TRP | 0 | 0.079 | 0.021 | 5.291 | 4.523 | 4.704 | -0.001 | -0.009 | -0.171 | 0.000 | |
7 | 7 | LEU | 0 | 0.002 | -0.007 | 7.220 | 2.461 | 2.461 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.888 | 0.956 | 4.875 | 47.374 | 47.374 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.925 | -0.941 | 9.761 | -26.003 | -26.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.018 | 0.002 | 11.608 | 1.890 | 1.890 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.009 | 0.004 | 10.645 | 1.223 | 1.223 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.016 | -0.027 | 11.633 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.061 | -0.027 | 14.430 | 1.252 | 1.252 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.051 | 0.000 | 12.301 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.055 | 0.009 | 14.454 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.862 | 0.948 | 9.426 | 25.283 | 25.283 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.065 | 0.018 | 12.605 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.023 | 0.016 | 8.485 | -1.905 | -1.905 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.086 | -0.071 | 4.937 | 0.234 | 0.343 | -0.001 | -0.003 | -0.104 | 0.000 | |
20 | 20 | SER | -1 | -0.892 | -0.925 | 8.177 | -25.311 | -25.311 | 0.000 | 0.000 | 0.000 | 0.000 |