FMODB ID: PLJ39
Calculation Name: 1L2Y-A-MD4-36800ps
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 | -54442.776854 |
---|---|
FMO2-HF: Nuclear repulsion | 47003.758494 |
FMO2-HF: Total energy | -7439.01836 |
FMO2-MP2: Total energy | -7461.342968 |
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. |
10.12 | 15.304 | 6.634 | -3.964 | -7.855 | 0.022 |
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 | 0.074 | 0.042 | 2.365 | 2.522 | 4.953 | 4.338 | -2.507 | -4.263 | 0.010 | |
4 | 4 | ILE | 0 | 0.009 | -0.008 | 2.217 | -3.210 | -0.770 | 2.293 | -1.368 | -3.365 | 0.012 | |
5 | 5 | GLN | 0 | 0.029 | 0.003 | 4.209 | 0.129 | 0.442 | 0.003 | -0.089 | -0.227 | 0.000 | |
6 | 6 | TRP | 0 | 0.017 | 0.023 | 6.170 | 3.309 | 3.309 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.002 | -0.011 | 6.376 | 2.903 | 2.903 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.877 | 0.945 | 8.628 | 27.833 | 27.833 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.828 | -0.894 | 10.320 | -23.960 | -23.960 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.016 | -0.021 | 11.904 | 1.740 | 1.740 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.040 | 0.007 | 10.548 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | 0.014 | 0.015 | 10.996 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.033 | 0.004 | 13.650 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.023 | -0.023 | 13.994 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.039 | 0.008 | 16.606 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.812 | 0.885 | 11.416 | 22.998 | 22.998 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.068 | 0.052 | 13.718 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.044 | -0.021 | 8.865 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.083 | -0.042 | 6.207 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.907 | -0.953 | 8.070 | -26.668 | -26.668 | 0.000 | 0.000 | 0.000 | 0.000 |