FMODB ID: P3QQL
Calculation Name: 1L2Y-A-MD4-14700ps
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 | -54955.949335 |
---|---|
FMO2-HF: Nuclear repulsion | 47516.967329 |
FMO2-HF: Total energy | -7438.982006 |
FMO2-MP2: Total energy | -7461.316503 |
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. |
-13.428 | -6.793 | 6.401 | -5.463 | -7.575 | 0.02 |
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 | 0.074 | 0.075 | 2.644 | 3.117 | 9.149 | 1.669 | -3.381 | -4.320 | -0.001 | |
4 | 4 | ILE | 0 | 0.036 | 0.000 | 2.030 | -3.339 | -2.888 | 4.716 | -2.002 | -3.166 | 0.020 | |
5 | 5 | GLN | 0 | -0.003 | -0.012 | 3.942 | -1.280 | -1.128 | 0.016 | -0.080 | -0.089 | 0.001 | |
6 | 6 | TRP | 0 | 0.027 | 0.025 | 6.396 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.000 | -0.009 | 6.589 | 1.841 | 1.841 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.900 | 0.962 | 7.992 | 23.455 | 23.455 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.906 | -0.965 | 9.950 | -20.576 | -20.576 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.004 | 0.018 | 11.512 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.023 | 0.006 | 10.732 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.101 | -0.048 | 11.543 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.033 | 0.018 | 14.751 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.058 | -0.025 | 13.491 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.006 | -0.004 | 15.809 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.959 | 0.981 | 9.616 | 25.190 | 25.190 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.047 | 0.034 | 13.303 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.037 | -0.027 | 7.919 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.105 | -0.048 | 5.816 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.899 | -0.951 | 5.994 | -46.444 | -46.444 | 0.000 | 0.000 | 0.000 | 0.000 |