FMODB ID: PLLV9
Calculation Name: 1L2Y-A-NMR5-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 | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
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 | -54070.202559 |
---|---|
FMO2-HF: Nuclear repulsion | 46630.681491 |
FMO2-HF: Total energy | -7439.521068 |
FMO2-MP2: Total energy | -7461.792355 |
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. |
11.481 | 15.027 | 0.429 | -1.389 | -2.586 | -0.005 |
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 | 3.452 | 7.117 | 8.905 | -0.005 | -0.720 | -1.064 | -0.001 |
4 | A | 4 | ILE | 0 | -0.014 | 0.000 | 2.743 | 5.217 | 6.715 | 0.435 | -0.634 | -1.298 | -0.004 |
5 | A | 5 | GLN | 0 | -0.011 | -0.013 | 4.227 | 0.400 | 0.660 | -0.001 | -0.035 | -0.224 | 0.000 |
6 | A | 6 | TRP | 0 | 0.033 | 0.015 | 6.846 | 2.939 | 2.939 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.022 | -0.004 | 7.319 | 3.407 | 3.407 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.869 | 0.939 | 8.832 | 27.692 | 27.692 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.947 | -0.960 | 10.682 | -22.585 | -22.585 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.003 | 0.005 | 12.983 | 1.728 | 1.728 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.005 | 0.000 | 12.153 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.011 | -0.018 | 13.026 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.025 | -0.002 | 16.150 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.028 | 0.015 | 15.636 | 1.171 | 1.171 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.032 | 0.004 | 17.528 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.918 | 0.954 | 13.542 | 20.305 | 20.305 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.035 | 0.025 | 14.710 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.007 | -0.005 | 9.955 | -0.896 | -0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.094 | -0.043 | 6.460 | 0.994 | 0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | -1 | -0.913 | -0.951 | 7.910 | -37.721 | -37.721 | 0.000 | 0.000 | 0.000 | 0.000 |