FMODB ID: PLJQ9
Calculation Name: 1L2Y-A-MD4-22800ps
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 | -55244.70652 |
---|---|
FMO2-HF: Nuclear repulsion | 47805.675697 |
FMO2-HF: Total energy | -7439.030822 |
FMO2-MP2: Total energy | -7461.367811 |
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. |
7.889 | 7.073 | 14.576 | -5.763 | -7.996 | 0.03 |
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 | 0.059 | 0.044 | 1.797 | -5.768 | -8.271 | 13.077 | -5.008 | -5.566 | 0.031 | |
4 | 4 | ILE | 0 | 0.021 | -0.002 | 2.230 | -1.881 | -0.619 | 1.500 | -0.694 | -2.067 | -0.001 | |
5 | 5 | GLN | 0 | -0.090 | -0.049 | 4.731 | 1.668 | 1.823 | -0.001 | -0.021 | -0.133 | 0.000 | |
6 | 6 | TRP | 0 | 0.050 | 0.038 | 6.574 | 2.947 | 2.947 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.013 | -0.029 | 7.651 | 2.807 | 2.807 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.893 | 0.950 | 6.918 | 38.644 | 38.644 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.924 | -0.963 | 10.661 | -24.299 | -24.299 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.021 | 0.027 | 12.488 | 1.707 | 1.707 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.007 | 0.023 | 11.023 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.054 | -0.048 | 12.053 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.033 | -0.007 | 14.333 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.031 | 0.007 | 13.063 | 1.188 | 1.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.033 | 0.000 | 15.523 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.920 | 0.952 | 11.824 | 20.045 | 20.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.076 | 0.054 | 11.072 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.042 | 0.012 | 8.550 | -1.089 | -1.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.156 | -0.066 | 3.966 | 0.005 | 0.172 | 0.001 | -0.040 | -0.128 | 0.000 | |
20 | 20 | SER | -1 | -0.892 | -0.939 | 5.354 | -30.456 | -30.353 | -0.001 | 0.000 | -0.102 | 0.000 |