FMODB ID: X17JZ
Calculation Name: 1L2Y-A-MD4-53500ps
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 | -55014.281409 |
---|---|
FMO2-HF: Nuclear repulsion | 47575.256287 |
FMO2-HF: Total energy | -7439.025121 |
FMO2-MP2: Total energy | -7461.371487 |
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. |
-5.689 | 0.11299999999999 | 9.641 | -5.435 | -10.006 | -0.01 |
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 | 0.066 | 0.037 | 2.310 | 1.713 | 3.439 | 2.855 | -1.500 | -3.080 | 0.011 | |
4 | 4 | ILE | 0 | 0.024 | 0.002 | 2.413 | -7.230 | -4.951 | 3.022 | -1.296 | -4.005 | 0.012 | |
5 | 5 | GLN | 0 | -0.047 | -0.049 | 2.135 | -31.317 | -29.706 | 3.765 | -2.629 | -2.747 | -0.033 | |
6 | 6 | TRP | 0 | 0.070 | 0.054 | 5.287 | 2.631 | 2.817 | -0.001 | -0.010 | -0.174 | 0.000 | |
7 | 7 | LEU | 0 | -0.003 | -0.012 | 6.531 | 2.581 | 2.581 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.898 | 0.946 | 5.454 | 44.134 | 44.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.830 | -0.893 | 9.317 | -27.884 | -27.884 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.027 | 0.026 | 11.812 | 1.726 | 1.726 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.029 | 0.011 | 11.054 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.039 | -0.030 | 12.072 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.004 | 0.015 | 15.233 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.074 | -0.024 | 13.382 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.014 | 0.000 | 15.503 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.817 | 0.904 | 9.214 | 27.266 | 27.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.002 | -0.021 | 14.047 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.011 | 0.008 | 10.117 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.055 | -0.018 | 6.562 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.912 | -0.947 | 8.602 | -21.106 | -21.106 | 0.000 | 0.000 | 0.000 | 0.000 |