FMODB ID: XYYZ2
Calculation Name: 1L2Y-A-MD4-17500ps
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 | -54162.531704 |
---|---|
FMO2-HF: Nuclear repulsion | 46723.534837 |
FMO2-HF: Total energy | -7438.996868 |
FMO2-MP2: Total energy | -7461.323565 |
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. |
17.646 | 19.204 | 14.994 | -6.161 | -10.391 | 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 | 0.131 | 0.088 | 2.367 | 1.841 | 4.490 | 3.024 | -1.944 | -3.729 | 0.009 | |
4 | 4 | ILE | 0 | 0.022 | -0.007 | 1.905 | -7.932 | -9.949 | 11.932 | -3.919 | -5.996 | 0.010 | |
5 | 5 | GLN | 0 | -0.051 | -0.039 | 3.155 | 9.315 | 10.241 | 0.038 | -0.298 | -0.666 | 0.001 | |
6 | 6 | TRP | 0 | 0.081 | 0.056 | 5.773 | 3.164 | 3.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.024 | -0.017 | 6.026 | 2.320 | 2.320 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.887 | 0.950 | 7.958 | 32.345 | 32.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.893 | -0.955 | 9.916 | -19.776 | -19.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.024 | 0.019 | 11.179 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.031 | 0.013 | 10.659 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.007 | -0.020 | 11.511 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.006 | 0.005 | 13.944 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.005 | 0.013 | 14.137 | 1.096 | 1.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.002 | -0.004 | 16.113 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.822 | 0.891 | 14.425 | 19.412 | 19.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.051 | 0.033 | 13.765 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.018 | -0.006 | 8.693 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.099 | -0.047 | 6.064 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.904 | -0.956 | 8.402 | -26.717 | -26.717 | 0.000 | 0.000 | 0.000 | 0.000 |