FMODB ID: XMN3Z
Calculation Name: 1L2Y-A-MD4-95200ps
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 | -55856.508194 |
---|---|
FMO2-HF: Nuclear repulsion | 48417.454002 |
FMO2-HF: Total energy | -7439.054192 |
FMO2-MP2: Total energy | -7461.442867 |
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. |
19.818 | 24.837 | 7.611 | -4.251 | -8.38 | 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 | 0.155 | 0.087 | 2.136 | -1.634 | 1.544 | 5.046 | -3.191 | -5.033 | 0.019 | |
4 | 4 | ILE | 0 | -0.060 | -0.039 | 2.599 | -1.179 | 0.392 | 2.567 | -1.020 | -3.119 | 0.007 | |
5 | 5 | GLN | 0 | -0.030 | -0.017 | 5.134 | 2.713 | 2.912 | -0.001 | -0.038 | -0.160 | 0.000 | |
6 | 6 | TRP | 0 | 0.030 | 0.024 | 6.414 | 3.193 | 3.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.001 | -0.007 | 6.196 | 2.524 | 2.524 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.878 | 0.951 | 6.792 | 38.873 | 38.873 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.780 | -0.871 | 10.930 | -23.545 | -23.545 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.025 | 0.005 | 12.739 | 1.490 | 1.490 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.007 | 0.004 | 10.830 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.014 | 0.009 | 11.862 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.076 | -0.056 | 14.819 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.020 | 0.015 | 12.708 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.021 | -0.005 | 14.683 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.803 | 0.896 | 9.340 | 25.549 | 25.549 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.045 | 0.024 | 13.218 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.021 | -0.017 | 8.293 | -0.923 | -0.923 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.097 | -0.037 | 4.995 | 0.488 | 0.559 | -0.001 | -0.002 | -0.068 | 0.000 | |
20 | 20 | SER | -1 | -0.901 | -0.949 | 6.946 | -29.863 | -29.863 | 0.000 | 0.000 | 0.000 | 0.000 |