FMODB ID: P3J9L
Calculation Name: 1L2Y-A-MD4-97500ps
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 | -55645.115759 |
---|---|
FMO2-HF: Nuclear repulsion | 48206.137871 |
FMO2-HF: Total energy | -7438.977888 |
FMO2-MP2: Total energy | -7461.33268 |
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. |
26.907 | 31.294 | 0.404 | -1.699 | -3.093 | -0.007 |
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 | 0.119 | 0.075 | 3.469 | 6.508 | 9.367 | -0.008 | -1.237 | -1.614 | -0.004 | |
4 | 4 | ILE | 0 | -0.037 | -0.033 | 2.599 | 4.166 | 5.449 | 0.413 | -0.397 | -1.300 | -0.003 | |
5 | 5 | GLN | 0 | -0.040 | -0.025 | 4.349 | 3.692 | 3.937 | -0.001 | -0.065 | -0.179 | 0.000 | |
6 | 6 | TRP | 0 | 0.107 | 0.075 | 6.369 | 3.092 | 3.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.014 | -0.015 | 6.737 | 3.597 | 3.597 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.868 | 0.937 | 7.621 | 32.970 | 32.970 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.841 | -0.915 | 10.272 | -28.414 | -28.414 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.048 | 0.018 | 11.973 | 1.933 | 1.933 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.027 | 0.018 | 11.854 | 1.043 | 1.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.076 | -0.027 | 12.712 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.023 | -0.019 | 16.113 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.006 | 0.019 | 13.486 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.036 | -0.031 | 15.357 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.815 | 0.897 | 9.490 | 27.749 | 27.749 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.052 | 0.031 | 14.264 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.026 | -0.022 | 10.801 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.095 | -0.034 | 6.634 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.910 | -0.944 | 8.178 | -30.268 | -30.268 | 0.000 | 0.000 | 0.000 | 0.000 |