FMODB ID: P49GN
Calculation Name: 1L2Y-A-MD4-67900ps
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 | -55324.775253 |
---|---|
FMO2-HF: Nuclear repulsion | 47885.752138 |
FMO2-HF: Total energy | -7439.023115 |
FMO2-MP2: Total energy | -7461.379861 |
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. |
20.038 | 25.825 | 0.703 | -2.43 | -4.06 | -0.003 |
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 | 0.118 | 0.076 | 3.062 | 1.329 | 5.425 | 0.075 | -1.818 | -2.353 | -0.001 | |
4 | 4 | ILE | 0 | -0.001 | -0.006 | 2.505 | 1.092 | 2.783 | 0.628 | -0.612 | -1.707 | -0.002 | |
5 | 5 | GLN | 0 | -0.051 | -0.032 | 5.070 | 2.429 | 2.429 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | TRP | 0 | -0.012 | -0.001 | 6.776 | 4.026 | 4.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.062 | 0.028 | 7.049 | 3.008 | 3.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.880 | 0.958 | 8.480 | 31.365 | 31.365 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.834 | -0.905 | 10.522 | -26.236 | -26.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.057 | 0.027 | 12.675 | 1.780 | 1.780 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.039 | -0.031 | 12.142 | 1.196 | 1.196 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.027 | -0.027 | 13.068 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.042 | -0.014 | 16.078 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.006 | 0.019 | 14.190 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | -0.001 | -0.016 | 16.289 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.861 | 0.937 | 9.872 | 27.287 | 27.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.018 | 0.009 | 14.715 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.011 | -0.013 | 10.171 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.060 | -0.019 | 6.369 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.944 | -0.965 | 6.846 | -28.324 | -28.324 | 0.000 | 0.000 | 0.000 | 0.000 |