FMODB ID: PG6Q1
Calculation Name: 1L2Y-A-MD4-53400ps
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 | -55322.360868 |
---|---|
FMO2-HF: Nuclear repulsion | 47883.428448 |
FMO2-HF: Total energy | -7438.932421 |
FMO2-MP2: Total energy | -7461.318931 |
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. |
11.383 | 19.283 | 2.181 | -4.128 | -5.952 | 0.007 |
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 | 0.135 | 0.108 | 2.607 | 3.152 | 8.418 | 1.833 | -3.094 | -4.004 | 0.001 | |
4 | 4 | ILE | 0 | 0.069 | 0.032 | 2.835 | -1.298 | 0.748 | 0.342 | -0.778 | -1.610 | 0.008 | |
5 | 5 | GLN | 0 | -0.029 | -0.035 | 3.289 | 6.100 | 6.688 | 0.006 | -0.256 | -0.338 | -0.002 | |
6 | 6 | TRP | 0 | 0.044 | 0.008 | 6.573 | 2.489 | 2.489 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.005 | 0.009 | 6.656 | 2.395 | 2.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.836 | 0.910 | 8.792 | 27.867 | 27.867 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.813 | -0.870 | 10.825 | -23.875 | -23.875 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.009 | -0.006 | 12.547 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.015 | 0.005 | 11.043 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.030 | -0.016 | 11.889 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.019 | -0.004 | 14.669 | 0.993 | 0.993 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.077 | -0.039 | 13.540 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.038 | 0.020 | 15.933 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.822 | 0.894 | 10.653 | 23.937 | 23.937 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.075 | 0.038 | 13.100 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.009 | -0.006 | 8.081 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.119 | -0.049 | 5.533 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.886 | -0.937 | 6.050 | -32.199 | -32.199 | 0.000 | 0.000 | 0.000 | 0.000 |