FMODB ID: XN1LQ
Calculation Name: 1L2Y-A-MD4-27100ps
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 | -55575.721297 |
---|---|
FMO2-HF: Nuclear repulsion | 48136.662441 |
FMO2-HF: Total energy | -7439.058856 |
FMO2-MP2: Total energy | -7461.428897 |
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. |
30.119 | 34.104 | 0.379 | -1.548 | -2.816 | -0.009 |
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 | 0.128 | 0.087 | 3.658 | 3.620 | 6.250 | -0.014 | -1.179 | -1.437 | -0.006 | |
4 | 4 | ILE | 0 | 0.055 | 0.015 | 2.797 | 2.031 | 3.081 | 0.394 | -0.306 | -1.139 | -0.003 | |
5 | 5 | GLN | 0 | -0.026 | -0.003 | 4.362 | 6.068 | 6.373 | -0.001 | -0.063 | -0.240 | 0.000 | |
6 | 6 | TRP | 0 | 0.019 | 0.004 | 5.849 | 4.865 | 4.865 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.006 | -0.025 | 7.268 | 3.854 | 3.854 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.879 | 0.958 | 7.867 | 34.853 | 34.853 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.859 | -0.905 | 9.814 | -22.194 | -22.194 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.042 | 0.034 | 11.947 | 1.960 | 1.960 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.005 | 0.017 | 12.128 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.028 | -0.038 | 13.076 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.004 | 0.009 | 16.139 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.084 | -0.048 | 13.616 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.030 | 0.005 | 15.868 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.786 | 0.890 | 8.903 | 29.357 | 29.357 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.074 | 0.050 | 14.620 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.039 | -0.053 | 10.538 | -1.419 | -1.419 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.010 | 0.027 | 7.418 | 1.083 | 1.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.955 | -0.985 | 6.701 | -37.853 | -37.853 | 0.000 | 0.000 | 0.000 | 0.000 |