FMODB ID: P7JNK
Calculation Name: 1L2Y-A-NMR5-Model15
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 | -54325.606781 |
---|---|
FMO2-HF: Nuclear repulsion | 46886.19823 |
FMO2-HF: Total energy | -7439.408551 |
FMO2-MP2: Total energy | -7461.696098 |
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. |
4.193 | 7.886 | -0.014 | -1.504 | -2.177 | -0.004 |
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 | 0.081 | 0.048 | 3.543 | 9.398 | 12.253 | -0.016 | -1.370 | -1.470 | -0.004 |
4 | A | 4 | ILE | 0 | 0.032 | 0.013 | 3.929 | 5.502 | 5.969 | 0.004 | -0.071 | -0.400 | 0.000 |
5 | A | 5 | GLN | 0 | -0.027 | -0.025 | 6.513 | 6.497 | 6.497 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TRP | 0 | 0.025 | 0.006 | 7.813 | 1.854 | 1.854 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | 0.011 | -0.010 | 9.362 | 2.673 | 2.673 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.882 | 0.949 | 8.934 | 29.784 | 29.784 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.910 | -0.944 | 12.986 | -21.355 | -21.355 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLY | 0 | 0.049 | 0.045 | 14.638 | 1.353 | 1.353 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.014 | 0.025 | 12.545 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | -0.034 | -0.007 | 13.592 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.102 | -0.064 | 15.908 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.036 | -0.006 | 14.529 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.024 | -0.001 | 16.648 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.938 | 0.962 | 10.898 | 24.037 | 24.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.031 | 0.029 | 11.846 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PRO | 0 | 0.010 | 0.006 | 8.458 | -1.328 | -1.328 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.080 | -0.037 | 4.020 | -0.492 | -0.370 | -0.001 | -0.017 | -0.104 | 0.000 |
20 | A | 20 | SER | -1 | -0.939 | -0.965 | 4.264 | -56.039 | -55.790 | -0.001 | -0.046 | -0.203 | 0.000 |