FMODB ID: PK383
Calculation Name: 1L2Y-A-MD4-23900ps
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 | -54673.563922 |
---|---|
FMO2-HF: Nuclear repulsion | 47234.604081 |
FMO2-HF: Total energy | -7438.95984 |
FMO2-MP2: Total energy | -7461.317172 |
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. |
8.6 | 13.74 | 6.813 | -4.471 | -7.482 | 0.015 |
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 | 0.091 | 0.043 | 2.781 | 2.095 | 6.350 | 0.865 | -1.965 | -3.155 | -0.001 | |
4 | 4 | ILE | 0 | -0.002 | -0.013 | 2.024 | -6.195 | -5.716 | 5.930 | -2.325 | -4.084 | 0.015 | |
5 | 5 | GLN | 0 | -0.100 | -0.060 | 3.933 | -2.099 | -1.693 | 0.018 | -0.181 | -0.243 | 0.001 | |
6 | 6 | TRP | 0 | 0.097 | 0.056 | 6.152 | 3.146 | 3.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.026 | -0.015 | 6.868 | 2.849 | 2.849 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.880 | 0.919 | 6.611 | 37.037 | 37.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.835 | -0.889 | 9.817 | -27.530 | -27.530 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.045 | -0.035 | 11.557 | 1.724 | 1.724 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.044 | -0.009 | 11.365 | 1.174 | 1.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.024 | -0.032 | 12.264 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.019 | 0.033 | 14.827 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.020 | -0.006 | 13.956 | 1.026 | 1.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.049 | 0.023 | 16.105 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.862 | 0.931 | 13.049 | 17.892 | 17.892 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.074 | 0.047 | 13.436 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.001 | -0.003 | 8.916 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.077 | -0.043 | 5.884 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.916 | -0.944 | 6.212 | -23.028 | -23.028 | 0.000 | 0.000 | 0.000 | 0.000 |