FMODB ID: XR578
Calculation Name: 1L2Y-A-MD4-40100ps
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 | -55140.938707 |
---|---|
FMO2-HF: Nuclear repulsion | 47701.803756 |
FMO2-HF: Total energy | -7439.134952 |
FMO2-MP2: Total energy | -7461.468278 |
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. |
12.089 | 17.857 | 2.971 | -2.903 | -5.835 | 0.013 |
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 | 0.030 | 0.021 | 2.406 | -1.877 | 2.091 | 1.812 | -2.209 | -3.571 | 0.013 | |
4 | 4 | ILE | 0 | 0.006 | -0.006 | 2.735 | 0.592 | 2.249 | 1.159 | -0.662 | -2.153 | 0.000 | |
5 | 5 | GLN | 0 | -0.032 | -0.027 | 4.885 | 3.469 | 3.612 | 0.000 | -0.032 | -0.111 | 0.000 | |
6 | 6 | TRP | 0 | 0.044 | 0.023 | 7.417 | 2.174 | 2.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.032 | -0.009 | 5.803 | 2.587 | 2.587 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.880 | 0.946 | 9.185 | 25.330 | 25.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.769 | -0.867 | 11.286 | -23.412 | -23.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.013 | -0.005 | 13.031 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.033 | -0.009 | 11.296 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.011 | -0.031 | 12.368 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.023 | -0.006 | 14.728 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.000 | 0.025 | 13.725 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.076 | 0.047 | 16.171 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.761 | 0.886 | 9.659 | 26.227 | 26.227 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.078 | 0.029 | 13.188 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.021 | -0.015 | 9.320 | -1.270 | -1.270 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.099 | -0.058 | 5.718 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.915 | -0.935 | 6.925 | -25.790 | -25.790 | 0.000 | 0.000 | 0.000 | 0.000 |