FMODB ID: P8J3Y
Calculation Name: 1L2Y-A-MD4-4900ps
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 | -55304.375843 |
---|---|
FMO2-HF: Nuclear repulsion | 47865.351141 |
FMO2-HF: Total energy | -7439.024702 |
FMO2-MP2: Total energy | -7461.355861 |
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. |
15.621 | 22.045 | 4.82 | -3.85 | -7.394 | 0.008 |
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 | 0.129 | 0.083 | 2.792 | 2.114 | 5.269 | 0.615 | -1.349 | -2.421 | 0.001 | |
4 | 4 | ILE | 0 | 0.035 | 0.021 | 1.976 | -3.818 | -1.379 | 4.197 | -2.265 | -4.371 | 0.007 | |
5 | 5 | GLN | 0 | -0.065 | -0.044 | 3.460 | 6.192 | 6.849 | 0.009 | -0.224 | -0.442 | 0.000 | |
6 | 6 | TRP | 0 | 0.037 | 0.027 | 5.316 | 2.961 | 3.134 | -0.001 | -0.012 | -0.160 | 0.000 | |
7 | 7 | LEU | 0 | 0.032 | 0.010 | 6.860 | 3.049 | 3.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.877 | 0.918 | 7.198 | 31.305 | 31.305 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.793 | -0.869 | 9.190 | -24.812 | -24.812 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.042 | 0.025 | 11.739 | 1.770 | 1.770 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.011 | -0.004 | 10.837 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.050 | -0.034 | 11.647 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.012 | 0.014 | 14.706 | 1.031 | 1.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.083 | -0.031 | 13.178 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.032 | 0.014 | 15.409 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.768 | 0.878 | 8.666 | 29.316 | 29.316 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.082 | 0.020 | 14.076 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.028 | 0.014 | 10.406 | -1.233 | -1.233 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.142 | -0.055 | 6.485 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.910 | -0.954 | 6.736 | -35.509 | -35.509 | 0.000 | 0.000 | 0.000 | 0.000 |