
FMODB ID: XYQ92
Calculation Name: 1L2Y-A-MD4-700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1L2Y
Chain ID: A
Base Structure: MD
Registration Date: 2018-02-27
Reference:
Apendix: None
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20171205 |
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 | -55269.532725 |
---|---|
FMO2-HF: Nuclear repulsion | 47830.583971 |
FMO2-HF: Total energy | -7438.948754 |
FMO2-MP2: Total energy | -7461.333786 |
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. |
-22.13 | -17.235 | 4.289 | -3.508 | -5.675 | 0.025 |
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 | 0.073 | 0.056 | 2.352 | 4.392 | 8.005 | 4.265 | -3.199 | -4.678 | 0.026 | |
4 | 4 | ILE | 0 | 0.023 | -0.014 | 3.677 | 0.865 | 1.265 | 0.022 | 0.033 | -0.455 | 0.001 | |
5 | 5 | GLN | 0 | -0.012 | -0.001 | 5.682 | 4.998 | 4.998 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | TRP | 0 | 0.074 | 0.039 | 6.829 | 1.914 | 1.914 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.011 | 0.000 | 7.396 | 2.082 | 2.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.875 | 0.935 | 9.610 | 25.456 | 25.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.856 | -0.899 | 11.383 | -22.488 | -22.488 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.023 | 0.014 | 12.817 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.022 | 0.002 | 10.848 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.032 | -0.014 | 11.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.022 | -0.018 | 14.108 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.024 | 0.015 | 13.000 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.003 | 0.005 | 15.349 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.822 | 0.883 | 10.812 | 23.355 | 23.355 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.045 | 0.015 | 12.258 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.035 | -0.009 | 7.764 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.102 | -0.072 | 4.410 | -0.157 | -0.056 | -0.001 | -0.010 | -0.090 | 0.000 | |
20 | 20 | SER | -1 | -0.910 | -0.921 | 3.815 | -64.517 | -63.736 | 0.003 | -0.332 | -0.452 | -0.002 |