FMODB ID: P94R2
Calculation Name: 1L2Y-A-MD4-66800ps
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 | -55477.480491 |
---|---|
FMO2-HF: Nuclear repulsion | 48038.437543 |
FMO2-HF: Total energy | -7439.042948 |
FMO2-MP2: Total energy | -7461.394518 |
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. |
18.724 | 13.454 | 22.713 | -7.78 | -9.665 | 0.026 |
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 | 0.080 | 0.074 | 2.296 | 4.296 | 6.059 | 4.734 | -2.352 | -4.146 | 0.008 | |
4 | 4 | ILE | 0 | 0.009 | -0.031 | 1.724 | -5.152 | -12.902 | 17.946 | -5.260 | -4.937 | 0.016 | |
5 | 5 | GLN | 0 | -0.056 | -0.038 | 3.730 | 2.323 | 2.947 | 0.034 | -0.163 | -0.495 | 0.002 | |
6 | 6 | TRP | 0 | 0.011 | 0.017 | 5.493 | 3.096 | 3.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.004 | -0.002 | 6.654 | 2.193 | 2.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.931 | 0.967 | 7.868 | 32.448 | 32.448 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.800 | -0.878 | 9.618 | -24.334 | -24.334 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.026 | 0.000 | 11.520 | 1.508 | 1.508 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.008 | -0.007 | 10.528 | 1.158 | 1.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.042 | -0.013 | 11.459 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.022 | 0.014 | 14.653 | 0.993 | 0.993 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.059 | -0.044 | 12.207 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.006 | -0.004 | 14.199 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.832 | 0.921 | 8.450 | 27.645 | 27.645 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.014 | 0.006 | 12.911 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.008 | 0.007 | 8.853 | -1.264 | -1.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.099 | -0.049 | 4.763 | 0.098 | 0.191 | -0.001 | -0.005 | -0.087 | 0.000 | |
20 | 20 | SER | -1 | -0.901 | -0.949 | 7.834 | -26.423 | -26.423 | 0.000 | 0.000 | 0.000 | 0.000 |