FMODB ID: XYZ42
Calculation Name: 1L2Y-A-MD4-75800ps
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 | -55646.910155 |
---|---|
FMO2-HF: Nuclear repulsion | 48207.956536 |
FMO2-HF: Total energy | -7438.953619 |
FMO2-MP2: Total energy | -7461.29163 |
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. |
25.55 | 27.66 | 7.37 | -3.014 | -6.465 | 0.03 |
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 | 0.077 | 0.041 | 2.172 | 5.469 | 5.224 | 6.062 | -2.141 | -3.675 | 0.016 | |
4 | 4 | ILE | 0 | 0.067 | 0.051 | 2.493 | -3.117 | -1.251 | 1.307 | -0.755 | -2.419 | 0.014 | |
5 | 5 | GLN | 0 | -0.093 | -0.075 | 3.546 | 9.074 | 9.563 | 0.001 | -0.118 | -0.371 | 0.000 | |
6 | 6 | TRP | 0 | 0.080 | 0.066 | 6.026 | 1.842 | 1.842 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.025 | 0.010 | 6.946 | 2.049 | 2.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.832 | 0.927 | 6.805 | 36.042 | 36.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.822 | -0.917 | 10.111 | -23.586 | -23.586 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.046 | 0.036 | 11.496 | 1.393 | 1.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.001 | -0.016 | 10.680 | 0.990 | 0.990 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.013 | -0.004 | 11.661 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.043 | -0.016 | 14.674 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.038 | -0.024 | 12.081 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.018 | 0.025 | 14.232 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.806 | 0.890 | 9.264 | 25.716 | 25.716 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.048 | 0.014 | 13.905 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.019 | -0.010 | 9.930 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.085 | -0.053 | 5.892 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.931 | -0.934 | 7.957 | -30.353 | -30.353 | 0.000 | 0.000 | 0.000 | 0.000 |