FMODB ID: P898Y
Calculation Name: 1L2Y-A-MD4-91800ps
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 | -55209.279085 |
---|---|
FMO2-HF: Nuclear repulsion | 47770.198662 |
FMO2-HF: Total energy | -7439.080423 |
FMO2-MP2: Total energy | -7461.413646 |
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. |
11.226 | 13.843 | 9.249 | -3.622 | -8.246 | 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 | 0.110 | 0.050 | 2.308 | 0.566 | 3.055 | 2.885 | -1.778 | -3.597 | 0.011 | |
4 | 4 | ILE | 0 | 0.011 | 0.043 | 2.147 | -1.703 | -1.764 | 6.365 | -1.815 | -4.489 | -0.002 | |
5 | 5 | GLN | 0 | -0.034 | -0.044 | 4.855 | 3.828 | 4.017 | -0.001 | -0.029 | -0.160 | 0.000 | |
6 | 6 | TRP | 0 | -0.025 | 0.006 | 6.326 | 2.521 | 2.521 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | -0.010 | -0.031 | 5.796 | 2.544 | 2.544 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.945 | 1.005 | 8.746 | 26.963 | 26.963 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.878 | -0.929 | 10.636 | -22.947 | -22.947 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.079 | 0.045 | 12.198 | 1.473 | 1.473 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.034 | 0.005 | 10.990 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.059 | -0.013 | 11.980 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.015 | 0.023 | 15.237 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.061 | -0.052 | 13.043 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.005 | 0.007 | 15.111 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.854 | 0.897 | 9.031 | 25.145 | 25.145 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | -0.034 | -0.002 | 13.295 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | -0.012 | -0.006 | 8.978 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.048 | -0.031 | 5.550 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.931 | -0.954 | 8.550 | -28.218 | -28.218 | 0.000 | 0.000 | 0.000 | 0.000 |