FMODB ID: XVQ81
Calculation Name: 1L2Y-A-MD4-92100ps
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 | -55724.959386 |
---|---|
FMO2-HF: Nuclear repulsion | 48285.914132 |
FMO2-HF: Total energy | -7439.045255 |
FMO2-MP2: Total energy | -7461.421543 |
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. |
6.777 | 7.735 | 9.695 | -3.292 | -7.361 | 0.026 |
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 | 0.050 | 0.027 | 2.050 | 2.395 | 1.230 | 8.153 | -2.520 | -4.468 | 0.023 | |
4 | 4 | ILE | 0 | 0.025 | 0.003 | 2.287 | -2.376 | -0.493 | 1.544 | -0.741 | -2.686 | 0.003 | |
5 | 5 | GLN | 0 | -0.054 | -0.023 | 4.535 | 3.016 | 3.204 | -0.001 | -0.030 | -0.157 | 0.000 | |
6 | 6 | TRP | 0 | 0.046 | 0.041 | 6.427 | 3.312 | 3.312 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.015 | 0.003 | 6.659 | 2.828 | 2.828 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.924 | 0.946 | 8.535 | 28.146 | 28.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.860 | -0.916 | 10.366 | -25.675 | -25.675 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.061 | 0.028 | 12.537 | 1.607 | 1.607 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.056 | 0.010 | 11.030 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.110 | -0.056 | 11.806 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.013 | 0.002 | 15.019 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.035 | -0.009 | 13.312 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.005 | 0.000 | 15.341 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.864 | 0.923 | 9.645 | 25.632 | 25.632 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.066 | 0.046 | 12.934 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.039 | -0.030 | 8.565 | -1.171 | -1.171 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.101 | -0.045 | 4.983 | 0.315 | 0.367 | -0.001 | -0.001 | -0.050 | 0.000 | |
20 | 20 | SER | -1 | -0.912 | -0.948 | 5.736 | -33.826 | -33.826 | 0.000 | 0.000 | 0.000 | 0.000 |