
FMODB ID: XN1RQ
Calculation Name: 1L2Y-A-MD4-49100ps
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:
Apendix: None
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -55353.393858 |
---|---|
FMO2-HF: Nuclear repulsion | 47914.415567 |
FMO2-HF: Total energy | -7438.978291 |
FMO2-MP2: Total energy | -7461.343233 |
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. |
22.175 | 20.243 | 18.812 | -7.564 | -9.314 | 0.036 |
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 | 0.091 | 0.063 | 2.378 | 0.009 | 3.197 | 1.924 | -2.097 | -3.015 | 0.007 | |
4 | 4 | ILE | 0 | 0.009 | -0.023 | 1.756 | -7.308 | -13.249 | 16.849 | -5.171 | -5.737 | 0.027 | |
5 | 5 | GLN | 0 | -0.044 | -0.019 | 3.708 | -1.374 | -0.704 | 0.040 | -0.287 | -0.422 | 0.002 | |
6 | 6 | TRP | 0 | 0.046 | 0.024 | 5.165 | 3.778 | 3.929 | -0.001 | -0.009 | -0.140 | 0.000 | |
7 | 7 | LEU | 0 | 0.002 | -0.002 | 5.704 | 2.498 | 2.498 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.885 | 0.937 | 5.184 | 45.062 | 45.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.802 | -0.879 | 9.146 | -24.730 | -24.730 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.018 | 0.004 | 11.327 | 1.883 | 1.883 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.009 | 0.004 | 10.729 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.042 | -0.034 | 11.623 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.001 | 0.018 | 15.024 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.023 | 0.015 | 12.355 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.010 | -0.016 | 14.498 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.807 | 0.886 | 9.835 | 25.495 | 25.495 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.012 | 0.020 | 13.985 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.025 | -0.003 | 10.238 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.065 | -0.033 | 6.675 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.944 | -0.960 | 8.967 | -24.537 | -24.537 | 0.000 | 0.000 | 0.000 | 0.000 |