FMODB ID: PGN51
Calculation Name: 1L2Y-A-MD4-19200ps
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 | -55069.997474 |
---|---|
FMO2-HF: Nuclear repulsion | 47630.956658 |
FMO2-HF: Total energy | -7439.040816 |
FMO2-MP2: Total energy | -7461.373627 |
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. |
18.37 | 15.72 | 15.575 | -5.373 | -7.552 | 0.034 |
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 | 0.100 | 0.063 | 1.799 | -1.102 | -5.702 | 14.472 | -4.950 | -4.921 | 0.033 | |
4 | 4 | ILE | 0 | 0.027 | -0.012 | 2.251 | -0.322 | 1.090 | 1.106 | -0.364 | -2.154 | 0.001 | |
5 | 5 | GLN | 0 | 0.000 | 0.002 | 3.970 | 10.927 | 11.298 | -0.001 | -0.055 | -0.316 | 0.000 | |
6 | 6 | TRP | 0 | 0.081 | 0.049 | 6.489 | 2.736 | 2.736 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.007 | 0.002 | 7.263 | 2.443 | 2.443 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.866 | 0.909 | 7.949 | 35.638 | 35.638 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.960 | -0.948 | 10.818 | -23.296 | -23.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | -0.001 | -0.009 | 12.107 | 1.765 | 1.765 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.018 | -0.003 | 10.736 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.047 | -0.041 | 11.688 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.007 | 0.005 | 14.657 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.033 | -0.007 | 12.208 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.027 | 0.024 | 14.643 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.902 | 0.959 | 11.849 | 21.456 | 21.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.063 | 0.029 | 12.594 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.003 | -0.014 | 8.227 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.118 | -0.071 | 4.654 | 0.311 | 0.365 | -0.001 | -0.004 | -0.049 | 0.000 | |
20 | 20 | SER | -1 | -0.897 | -0.927 | 5.466 | -33.683 | -33.570 | -0.001 | 0.000 | -0.112 | 0.000 |