FMODB ID: XQ1YY
Calculation Name: 1L2Y-A-MD4-15800ps
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 | -55476.227222 |
---|---|
FMO2-HF: Nuclear repulsion | 48037.333113 |
FMO2-HF: Total energy | -7438.894109 |
FMO2-MP2: Total energy | -7461.240352 |
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. |
33.235 | 35.285 | 12.174 | -4.335 | -9.89 | 0.009 |
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 | 0.102 | 0.063 | 2.101 | -2.449 | -0.792 | 6.281 | -2.893 | -5.046 | 0.007 | |
4 | 4 | ILE | 0 | -0.015 | -0.011 | 2.257 | -1.239 | -1.269 | 5.894 | -1.360 | -4.504 | 0.002 | |
5 | 5 | GLN | 0 | -0.013 | -0.031 | 4.400 | 6.035 | 6.386 | 0.000 | -0.082 | -0.269 | 0.000 | |
6 | 6 | TRP | 0 | 0.077 | 0.054 | 6.303 | 3.465 | 3.465 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.048 | 0.020 | 7.349 | 2.430 | 2.430 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.849 | 0.921 | 6.736 | 38.806 | 38.806 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.851 | -0.915 | 10.155 | -24.571 | -24.571 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.046 | 0.007 | 12.414 | 1.683 | 1.683 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.009 | 0.015 | 10.728 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.075 | -0.031 | 11.673 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.037 | -0.018 | 14.552 | 0.743 | 0.743 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.055 | 0.002 | 12.018 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.056 | 0.023 | 14.728 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.788 | 0.882 | 7.620 | 31.316 | 31.316 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.070 | 0.027 | 11.863 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.024 | -0.007 | 9.327 | -1.892 | -1.892 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.089 | -0.035 | 5.158 | 0.163 | 0.235 | -0.001 | 0.000 | -0.071 | 0.000 | |
20 | 20 | SER | -1 | -0.926 | -0.951 | 7.647 | -23.749 | -23.749 | 0.000 | 0.000 | 0.000 | 0.000 |