FMODB ID: X66YZ
Calculation Name: 1L2Y-A-MD4-18200ps
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 | -54511.641826 |
---|---|
FMO2-HF: Nuclear repulsion | 47072.612615 |
FMO2-HF: Total energy | -7439.029211 |
FMO2-MP2: Total energy | -7461.360278 |
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. |
37.498 | 42.632 | 6.823 | -3.897 | -8.06 | 0.012 |
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 | 0.062 | 0.056 | 2.165 | -2.685 | 0.589 | 3.604 | -2.638 | -4.240 | 0.010 | |
4 | 4 | ILE | 0 | 0.017 | -0.006 | 2.554 | -1.175 | -0.236 | 3.188 | -1.014 | -3.114 | 0.003 | |
5 | 5 | GLN | 0 | -0.021 | -0.011 | 3.004 | 11.251 | 12.077 | 0.032 | -0.244 | -0.614 | -0.001 | |
6 | 6 | TRP | 0 | 0.042 | 0.009 | 6.605 | 2.812 | 2.812 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.003 | 0.009 | 6.490 | 2.512 | 2.512 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.874 | 0.935 | 6.244 | 42.023 | 42.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.819 | -0.894 | 10.914 | -19.397 | -19.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.040 | 0.030 | 12.340 | 1.704 | 1.704 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.027 | -0.014 | 11.299 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.015 | -0.001 | 12.185 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.020 | -0.025 | 15.182 | 0.979 | 0.979 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.030 | 0.024 | 13.656 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.007 | -0.006 | 15.918 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.826 | 0.887 | 13.617 | 20.882 | 20.882 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.005 | 0.001 | 13.793 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.026 | 0.007 | 9.168 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.107 | -0.054 | 5.069 | -0.328 | -0.233 | -0.001 | -0.001 | -0.092 | 0.000 | |
20 | 20 | SER | -1 | -0.927 | -0.948 | 8.110 | -22.475 | -22.475 | 0.000 | 0.000 | 0.000 | 0.000 |