
FMODB ID: PZY5N
Calculation Name: 1L2Y-A-MD4-36200ps
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:
Apendix: None
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -55308.211844 |
---|---|
FMO2-HF: Nuclear repulsion | 47869.282616 |
FMO2-HF: Total energy | -7438.929228 |
FMO2-MP2: Total energy | -7461.28249 |
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. |
22.003 | 20.477 | 18.696 | -7.591 | -9.578 | 0.03 |
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 | 0.064 | 0.058 | 2.754 | 2.817 | 6.953 | 1.734 | -2.261 | -3.608 | 0.001 | |
4 | 4 | ILE | 0 | 0.035 | -0.007 | 1.766 | -2.808 | -9.165 | 16.916 | -5.268 | -5.292 | 0.028 | |
5 | 5 | GLN | 0 | -0.052 | -0.035 | 3.678 | 3.597 | 4.292 | 0.046 | -0.062 | -0.678 | 0.001 | |
6 | 6 | TRP | 0 | -0.007 | -0.009 | 5.728 | 3.308 | 3.308 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.026 | 0.013 | 5.662 | 1.989 | 1.989 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.881 | 0.955 | 7.902 | 30.844 | 30.844 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.790 | -0.890 | 9.667 | -23.020 | -23.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.017 | 0.022 | 11.514 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.008 | -0.020 | 10.492 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.033 | 0.012 | 11.307 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.030 | -0.015 | 14.660 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.007 | -0.002 | 12.864 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.021 | -0.006 | 15.105 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.789 | 0.897 | 9.015 | 27.583 | 27.583 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.067 | 0.043 | 13.748 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.054 | -0.025 | 9.066 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.053 | -0.053 | 6.265 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.919 | -0.930 | 7.750 | -25.116 | -25.116 | 0.000 | 0.000 | 0.000 | 0.000 |