FMODB ID: PK363
Calculation Name: 1L2Y-A-MD4-45900ps
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 | -54836.108137 |
---|---|
FMO2-HF: Nuclear repulsion | 47397.175961 |
FMO2-HF: Total energy | -7438.932177 |
FMO2-MP2: Total energy | -7461.266454 |
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. |
-6.168 | -5.371 | 15.517 | -7.615 | -8.698 | 0.008 |
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 | 0.092 | 0.045 | 2.391 | 3.686 | 6.041 | 2.015 | -1.718 | -2.651 | 0.007 | |
4 | 4 | ILE | 0 | 0.001 | -0.030 | 1.807 | -6.108 | -10.548 | 12.950 | -4.081 | -4.429 | 0.021 | |
5 | 5 | GLN | 0 | -0.019 | -0.022 | 2.554 | -25.255 | -22.373 | 0.552 | -1.816 | -1.618 | -0.020 | |
6 | 6 | TRP | 0 | 0.094 | 0.069 | 5.724 | 2.904 | 2.904 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.032 | -0.029 | 5.503 | 2.207 | 2.207 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.885 | 0.944 | 5.852 | 41.865 | 41.865 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.930 | -0.951 | 9.632 | -26.774 | -26.774 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.004 | -0.012 | 11.578 | 1.682 | 1.682 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.008 | 0.003 | 10.630 | 1.186 | 1.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | 0.003 | -0.012 | 11.606 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.021 | 0.000 | 14.559 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.056 | -0.012 | 13.489 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.059 | 0.035 | 16.031 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.852 | 0.913 | 12.445 | 21.536 | 21.536 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.038 | 0.010 | 13.789 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.026 | 0.027 | 9.835 | -1.287 | -1.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.108 | -0.077 | 6.005 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.897 | -0.911 | 8.983 | -23.654 | -23.654 | 0.000 | 0.000 | 0.000 | 0.000 |