FMODB ID: XN9VQ
Calculation Name: 1L2Y-A-MD4-51200ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-03-06
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171117 |
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 | -54924.15985 |
---|---|
FMO2-HF: Nuclear repulsion | 47485.171345 |
FMO2-HF: Total energy | -7438.988505 |
FMO2-MP2: Total energy | -7461.350574 |
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(:1:ASN)
Summations of interaction energy for
fragment #1(: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. |
6.08 | -0.109 | 23.465 | -7.121 | -10.155 | 0.038 |
Interaction energy analysis for fragmet #1(: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 | 3 | TYR | 0 | 0.066 | 0.056 | 2.173 | 8.030 | 7.828 | 8.080 | -3.038 | -4.839 | 0.016 | |
4 | 4 | ILE | 0 | 0.037 | -0.012 | 1.772 | -4.040 | -10.446 | 15.365 | -3.949 | -5.010 | 0.020 | |
5 | 5 | GLN | 0 | -0.020 | -0.005 | 3.790 | -1.894 | -1.569 | 0.021 | -0.133 | -0.214 | 0.002 | |
6 | 6 | TRP | 0 | 0.052 | 0.014 | 5.833 | 2.692 | 2.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.009 | 0.016 | 4.998 | 1.867 | 1.961 | -0.001 | -0.001 | -0.092 | 0.000 | |
8 | 8 | LYS | 1 | 0.876 | 0.954 | 7.658 | 31.102 | 31.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.804 | -0.883 | 9.535 | -23.410 | -23.410 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.045 | 0.025 | 11.012 | 1.504 | 1.504 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.034 | -0.035 | 9.853 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.033 | -0.046 | 10.757 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.029 | 0.013 | 14.180 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.065 | -0.015 | 12.487 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.043 | 0.028 | 14.963 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.816 | 0.857 | 9.630 | 23.659 | 23.659 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.017 | 0.017 | 13.926 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.011 | -0.008 | 10.361 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.101 | -0.042 | 6.440 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.905 | -0.941 | 6.631 | -34.932 | -34.932 | 0.000 | 0.000 | 0.000 | 0.000 |