FMODB ID: P52LZ
Calculation Name: 1L2Y-A-MD4-88200ps
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 | -55485.923708 |
---|---|
FMO2-HF: Nuclear repulsion | 48046.833428 |
FMO2-HF: Total energy | -7439.09028 |
FMO2-MP2: Total energy | -7461.470096 |
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. |
8.669 | 10.32 | 12.368 | -4.839 | -9.18 | 0.031 |
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 | 0.119 | 0.081 | 2.495 | 2.252 | 4.498 | 2.092 | -1.503 | -2.836 | 0.012 | |
4 | 4 | ILE | 0 | 0.057 | 0.003 | 1.962 | -7.085 | -8.756 | 10.260 | -2.962 | -5.628 | 0.018 | |
5 | 5 | GLN | 0 | -0.113 | -0.066 | 3.630 | -4.256 | -3.372 | 0.017 | -0.363 | -0.537 | 0.001 | |
6 | 6 | TRP | 0 | 0.049 | 0.037 | 5.345 | 3.938 | 4.130 | -0.001 | -0.011 | -0.179 | 0.000 | |
7 | 7 | LEU | 0 | -0.027 | -0.036 | 6.219 | 2.749 | 2.749 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.859 | 0.934 | 7.302 | 34.799 | 34.799 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.811 | -0.886 | 8.972 | -28.823 | -28.823 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.054 | 0.038 | 11.167 | 1.957 | 1.957 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.050 | 0.040 | 10.690 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.033 | -0.002 | 11.686 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.040 | -0.018 | 14.848 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.052 | -0.047 | 12.920 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.000 | 0.001 | 15.074 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.826 | 0.896 | 9.420 | 27.364 | 27.364 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.036 | 0.013 | 13.753 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.013 | 0.010 | 9.483 | -1.219 | -1.219 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.086 | -0.032 | 5.870 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.947 | -0.971 | 8.163 | -25.306 | -25.306 | 0.000 | 0.000 | 0.000 | 0.000 |