FMODB ID: PJLK9
Calculation Name: 1L2Y-A-MD4-69100ps
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 | -55829.566206 |
---|---|
FMO2-HF: Nuclear repulsion | 48390.518001 |
FMO2-HF: Total energy | -7439.048205 |
FMO2-MP2: Total energy | -7461.453187 |
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. |
14.996 | 19.815 | 5.929 | -2.968 | -7.779 | 0.022 |
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 | 0.116 | 0.057 | 2.265 | 0.841 | 2.607 | 3.267 | -1.553 | -3.480 | 0.010 | |
4 | 4 | ILE | 0 | 0.004 | 0.001 | 2.362 | -6.942 | -4.343 | 2.662 | -1.298 | -3.962 | 0.012 | |
5 | 5 | GLN | 0 | -0.036 | -0.015 | 3.903 | -1.104 | -0.704 | 0.001 | -0.115 | -0.286 | 0.000 | |
6 | 6 | TRP | 0 | -0.002 | -0.006 | 6.022 | 4.389 | 4.389 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.053 | -0.039 | 6.218 | 2.681 | 2.681 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.919 | 0.969 | 6.403 | 35.235 | 35.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.812 | -0.892 | 9.354 | -26.827 | -26.827 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.044 | 0.021 | 11.662 | 1.565 | 1.565 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.008 | 0.006 | 10.464 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.022 | -0.021 | 11.519 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.005 | 0.023 | 14.123 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.056 | -0.038 | 12.700 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.017 | 0.024 | 14.998 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.808 | 0.898 | 9.521 | 26.212 | 26.212 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.086 | 0.033 | 13.194 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.030 | -0.012 | 8.615 | -1.149 | -1.149 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.058 | -0.027 | 5.193 | 0.479 | 0.533 | -0.001 | -0.002 | -0.051 | 0.000 | |
20 | 20 | SER | -1 | -0.949 | -0.969 | 6.788 | -23.529 | -23.529 | 0.000 | 0.000 | 0.000 | 0.000 |