FMODB ID: P49MN
Calculation Name: 1L2Y-A-MD4-88300ps
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 | -55801.70342 |
---|---|
FMO2-HF: Nuclear repulsion | 48362.607504 |
FMO2-HF: Total energy | -7439.095916 |
FMO2-MP2: Total energy | -7461.457502 |
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. |
1.377 | 3.192 | 10.761 | -4.26 | -8.316 | 0.028 |
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 | 0.063 | 0.041 | 2.328 | 3.212 | 4.940 | 3.319 | -1.619 | -3.428 | 0.012 | |
4 | 4 | ILE | 0 | 0.083 | 0.025 | 1.941 | -6.419 | -6.763 | 7.429 | -2.445 | -4.640 | 0.015 | |
5 | 5 | GLN | 0 | -0.045 | -0.020 | 3.983 | 0.067 | 0.498 | 0.013 | -0.196 | -0.248 | 0.001 | |
6 | 6 | TRP | 0 | 0.023 | 0.012 | 5.891 | 3.065 | 3.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.025 | -0.027 | 6.021 | 2.356 | 2.356 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.872 | 0.956 | 7.971 | 30.009 | 30.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.806 | -0.881 | 9.973 | -25.195 | -25.195 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.044 | 0.028 | 11.633 | 1.635 | 1.635 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.008 | -0.022 | 10.293 | 0.952 | 0.952 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.048 | -0.011 | 11.276 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.004 | -0.013 | 14.487 | 1.065 | 1.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.067 | -0.025 | 12.403 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.024 | 0.019 | 14.684 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.841 | 0.906 | 9.634 | 25.034 | 25.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.039 | 0.012 | 13.008 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.043 | -0.027 | 9.328 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.090 | -0.030 | 5.304 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.913 | -0.939 | 5.561 | -33.333 | -33.333 | 0.000 | 0.000 | 0.000 | 0.000 |