FMODB ID: XMVYZ
Calculation Name: 1L2Y-A-MD4-78900ps
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 | -55352.713772 |
---|---|
FMO2-HF: Nuclear repulsion | 47913.653224 |
FMO2-HF: Total energy | -7439.060547 |
FMO2-MP2: Total energy | -7461.400834 |
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. |
4.61 | 10.25 | 5.436 | -3.92 | -7.156 | 0.031 |
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 | 0.085 | 2.367 | 1.618 | 4.083 | 3.344 | -2.171 | -3.639 | 0.014 | |
4 | 4 | ILE | 0 | 0.030 | -0.004 | 2.283 | -5.637 | -3.326 | 2.091 | -1.413 | -2.989 | 0.017 | |
5 | 5 | GLN | 0 | -0.048 | -0.036 | 3.801 | -5.045 | -4.365 | 0.002 | -0.325 | -0.357 | 0.000 | |
6 | 6 | TRP | 0 | 0.018 | 0.008 | 5.289 | 4.177 | 4.361 | -0.001 | -0.011 | -0.171 | 0.000 | |
7 | 7 | LEU | 0 | -0.019 | -0.016 | 6.697 | 3.019 | 3.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.919 | 0.959 | 8.184 | 29.615 | 29.615 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.831 | -0.885 | 9.878 | -26.340 | -26.340 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.046 | 0.020 | 11.900 | 1.775 | 1.775 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.016 | -0.017 | 10.503 | 1.320 | 1.320 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.055 | -0.021 | 11.465 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.016 | -0.028 | 14.526 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.040 | 0.007 | 12.505 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.014 | 0.021 | 14.707 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.808 | 0.888 | 8.836 | 28.709 | 28.709 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.078 | 0.034 | 13.656 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.052 | -0.046 | 10.589 | -1.371 | -1.371 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.049 | -0.012 | 6.533 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.928 | -0.942 | 7.992 | -27.924 | -27.924 | 0.000 | 0.000 | 0.000 | 0.000 |