FMODB ID: XMM2Z
Calculation Name: 1L2Y-A-NMR6-Model36
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: NMR
Registration Date: 2018-02-27
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20180117 |
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 | -54072.701872 |
---|---|
FMO2-HF: Nuclear repulsion | 46633.157168 |
FMO2-HF: Total energy | -7439.544704 |
FMO2-MP2: Total energy | -7461.824171 |
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(A:1:ASN)
Summations of interaction energy for
fragment #1(A: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. |
11.916 | 15.448 | 0.464 | -1.393 | -2.601 | -0.006 |
Interaction energy analysis for fragmet #1(A: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 | A | 3 | TYR | 0 | 0.094 | 0.038 | 3.565 | 6.678 | 8.448 | -0.005 | -0.709 | -1.055 | -0.001 |
4 | A | 4 | ILE | 0 | -0.011 | 0.003 | 2.721 | 5.071 | 6.570 | 0.470 | -0.649 | -1.320 | -0.005 |
5 | A | 5 | GLN | 0 | -0.011 | -0.014 | 4.230 | 0.335 | 0.598 | -0.001 | -0.035 | -0.226 | 0.000 |
6 | A | 6 | TRP | 0 | 0.035 | 0.018 | 6.846 | 2.899 | 2.899 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.022 | -0.004 | 7.333 | 3.407 | 3.407 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.868 | 0.938 | 8.818 | 27.713 | 27.713 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.936 | -0.955 | 10.684 | -22.663 | -22.663 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | -0.006 | 0.000 | 12.985 | 1.792 | 1.792 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.005 | 0.000 | 12.188 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.013 | -0.018 | 13.055 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.016 | -0.002 | 16.185 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.017 | 0.015 | 15.661 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.033 | 0.003 | 17.561 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.920 | 0.956 | 13.539 | 20.317 | 20.317 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.034 | 0.023 | 14.706 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.008 | -0.006 | 9.983 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.095 | -0.043 | 6.422 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | -1 | -0.914 | -0.952 | 7.866 | -36.541 | -36.541 | 0.000 | 0.000 | 0.000 | 0.000 |