FMODB ID: P2K6R
Calculation Name: 1L2Y-A-MD4-4100ps
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 | -55324.182925 |
---|---|
FMO2-HF: Nuclear repulsion | 47885.186406 |
FMO2-HF: Total energy | -7438.996519 |
FMO2-MP2: Total energy | -7461.360148 |
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. |
-2.939 | 1.866 | 11.368 | -5.406 | -10.765 | 0.013 |
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 | 0.124 | 0.049 | 2.456 | 1.949 | 4.391 | 2.992 | -1.865 | -3.569 | 0.012 | |
4 | 4 | ILE | 0 | -0.015 | -0.008 | 2.254 | -5.235 | -5.483 | 7.938 | -1.822 | -5.867 | 0.016 | |
5 | 5 | GLN | 0 | 0.014 | -0.010 | 2.618 | -14.350 | -11.799 | 0.439 | -1.718 | -1.272 | -0.015 | |
6 | 6 | TRP | 0 | 0.023 | 0.045 | 5.964 | 2.653 | 2.653 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.006 | -0.019 | 6.382 | 2.562 | 2.562 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.865 | 0.939 | 8.258 | 32.462 | 32.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.865 | -0.909 | 10.198 | -23.854 | -23.854 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.034 | 0.013 | 12.159 | 1.365 | 1.365 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.050 | 0.027 | 10.524 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.048 | -0.037 | 11.433 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.036 | -0.014 | 14.409 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.025 | 0.008 | 13.120 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.040 | 0.018 | 15.173 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.808 | 0.897 | 9.230 | 26.087 | 26.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.009 | -0.018 | 13.323 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.029 | 0.000 | 9.058 | -1.122 | -1.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.072 | -0.022 | 5.191 | 0.557 | 0.617 | -0.001 | -0.001 | -0.057 | 0.000 | |
20 | 20 | SER | -1 | -0.900 | -0.945 | 7.051 | -29.019 | -29.019 | 0.000 | 0.000 | 0.000 | 0.000 |