FMODB ID: XYQR2
Calculation Name: 1L2Y-A-NMR5-Model8
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 | -54779.53499 |
---|---|
FMO2-HF: Nuclear repulsion | 47340.014462 |
FMO2-HF: Total energy | -7439.520529 |
FMO2-MP2: Total energy | -7461.822218 |
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. |
31.064 | 34.564 | 1.101 | -1.646 | -2.957 | -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 | 0.098 | 0.045 | 3.439 | 5.590 | 7.335 | -0.006 | -0.689 | -1.050 | -0.001 |
4 | A | 4 | ILE | 0 | -0.008 | 0.000 | 2.364 | 4.211 | 5.461 | 1.104 | -0.856 | -1.499 | -0.005 |
5 | A | 5 | GLN | 0 | -0.017 | -0.017 | 3.486 | 12.273 | 12.778 | 0.003 | -0.101 | -0.408 | 0.000 |
6 | A | 6 | TRP | 0 | -0.005 | -0.004 | 6.435 | 3.850 | 3.850 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.015 | -0.007 | 7.569 | 3.377 | 3.377 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.911 | 0.966 | 8.650 | 27.825 | 27.825 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.862 | -0.916 | 10.440 | -20.015 | -20.015 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.054 | 0.039 | 12.746 | 1.768 | 1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | -0.007 | 0.001 | 12.471 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.005 | 0.003 | 13.367 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.065 | -0.018 | 16.523 | 1.224 | 1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.008 | -0.016 | 15.022 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.019 | -0.001 | 17.459 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.841 | 0.906 | 13.152 | 22.332 | 22.332 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.037 | 0.024 | 15.027 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | -0.003 | 0.000 | 10.451 | -1.094 | -1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.062 | -0.036 | 6.862 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | -1 | -0.920 | -0.955 | 6.506 | -32.382 | -32.382 | 0.000 | 0.000 | 0.000 | 0.000 |