FMODB ID: P9482
Calculation Name: 1L2Y-A-MD4-58800ps
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 | -54896.899098 |
---|---|
FMO2-HF: Nuclear repulsion | 47457.88196 |
FMO2-HF: Total energy | -7439.017139 |
FMO2-MP2: Total energy | -7461.372777 |
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. |
0.357 | 6.059 | 11.048 | -6.252 | -10.498 | 0.019 |
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 | 0.101 | 0.074 | 2.105 | -1.816 | 1.606 | 4.449 | -3.345 | -4.526 | 0.006 | |
4 | 4 | ILE | 0 | -0.021 | -0.026 | 2.052 | -11.749 | -10.408 | 6.587 | -2.565 | -5.363 | 0.013 | |
5 | 5 | GLN | 0 | -0.034 | -0.011 | 3.899 | -4.028 | -3.268 | 0.013 | -0.331 | -0.442 | 0.000 | |
6 | 6 | TRP | 0 | 0.010 | 0.003 | 5.101 | 3.744 | 3.923 | -0.001 | -0.011 | -0.167 | 0.000 | |
7 | 7 | LEU | 0 | 0.025 | 0.013 | 6.525 | 2.610 | 2.610 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.892 | 0.947 | 7.481 | 29.144 | 29.144 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.815 | -0.895 | 9.406 | -27.082 | -27.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.005 | 0.001 | 11.408 | 1.966 | 1.966 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.016 | 0.011 | 11.022 | 1.231 | 1.231 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.080 | -0.046 | 11.943 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.019 | -0.012 | 14.947 | 1.154 | 1.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.082 | -0.015 | 13.044 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.034 | 0.020 | 15.284 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.822 | 0.899 | 8.931 | 26.873 | 26.873 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.045 | 0.035 | 13.720 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.010 | 0.000 | 9.679 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.083 | -0.032 | 6.438 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.917 | -0.958 | 8.824 | -22.124 | -22.124 | 0.000 | 0.000 | 0.000 | 0.000 |