FMODB ID: P59GZ
Calculation Name: 1L2Y-A-NMR5-Model9
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 | -54392.823885 |
---|---|
FMO2-HF: Nuclear repulsion | 46953.42348 |
FMO2-HF: Total energy | -7439.400406 |
FMO2-MP2: Total energy | -7461.668137 |
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. |
0.45000000000001 | 4.524 | 0.04 | -2.019 | -2.094 | -0.002 |
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 | 0.054 | 0.028 | 3.452 | 6.784 | 10.497 | 0.037 | -1.966 | -1.783 | -0.002 |
4 | A | 4 | ILE | 0 | 0.018 | 0.011 | 3.715 | 5.758 | 6.119 | 0.003 | -0.053 | -0.311 | 0.000 |
5 | A | 5 | GLN | 0 | -0.006 | -0.010 | 5.401 | 4.655 | 4.655 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TRP | 0 | -0.021 | -0.018 | 7.739 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.002 | -0.017 | 8.912 | 2.321 | 2.321 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.881 | 0.931 | 10.621 | 21.922 | 21.922 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.943 | -0.953 | 12.604 | -17.231 | -17.231 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.066 | 0.036 | 14.240 | 1.303 | 1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | -0.037 | -0.008 | 12.722 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.009 | -0.025 | 13.799 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.053 | -0.012 | 15.921 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.079 | 0.048 | 14.913 | 1.191 | 1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.021 | 0.008 | 17.554 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.933 | 0.966 | 8.906 | 27.638 | 27.638 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.032 | 0.024 | 12.972 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | 0.005 | 0.003 | 8.769 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.100 | -0.048 | 5.471 | 1.229 | 1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | -1 | -0.922 | -0.958 | 5.118 | -55.757 | -55.757 | 0.000 | 0.000 | 0.000 | 0.000 |