FMODB ID: XYYY2
Calculation Name: 1L2Y-A-MD4-15400ps
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 | -55224.613348 |
---|---|
FMO2-HF: Nuclear repulsion | 47785.672506 |
FMO2-HF: Total energy | -7438.940842 |
FMO2-MP2: Total energy | -7461.284454 |
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. |
0.896 | 6.522 | 11.533 | -6.767 | -10.392 | 0.026 |
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 | 0.078 | 0.076 | 2.235 | 1.887 | 6.648 | 3.062 | -3.201 | -4.622 | 0.002 | |
4 | 4 | ILE | 0 | 0.055 | -0.002 | 2.023 | -4.470 | -4.501 | 8.447 | -3.175 | -5.241 | 0.023 | |
5 | 5 | GLN | 0 | -0.050 | -0.018 | 3.855 | -1.399 | -0.710 | 0.026 | -0.363 | -0.352 | 0.001 | |
6 | 6 | TRP | 0 | 0.023 | -0.010 | 5.558 | 4.735 | 4.735 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.055 | -0.012 | 6.607 | 2.973 | 2.973 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.930 | 0.952 | 6.808 | 35.525 | 35.525 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.928 | -0.958 | 9.823 | -29.057 | -29.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.023 | 0.006 | 11.801 | 1.581 | 1.581 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.052 | 0.036 | 10.686 | 1.310 | 1.310 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.056 | -0.028 | 11.693 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.019 | 0.011 | 14.146 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.049 | -0.016 | 13.275 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.022 | 0.009 | 15.768 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.903 | 0.924 | 10.699 | 25.529 | 25.529 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.056 | 0.044 | 12.835 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.013 | 0.009 | 8.565 | -1.210 | -1.210 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.112 | -0.067 | 4.753 | -0.279 | -0.248 | -0.001 | -0.002 | -0.027 | 0.000 | |
20 | 20 | SER | -1 | -0.914 | -0.936 | 4.389 | -38.552 | -38.376 | -0.001 | -0.026 | -0.150 | 0.000 |