FMODB ID: XMVKZ
Calculation Name: 1L2Y-A-MD4-89100ps
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 | -55893.355588 |
---|---|
FMO2-HF: Nuclear repulsion | 48454.239426 |
FMO2-HF: Total energy | -7439.116162 |
FMO2-MP2: Total energy | -7461.476456 |
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. |
14.501 | 19.523 | 7.754 | -3.992 | -8.784 | 0.023 |
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 | 0.095 | 0.057 | 2.616 | 3.242 | 6.075 | 1.375 | -1.427 | -2.781 | 0.008 | |
4 | 4 | ILE | 0 | 0.020 | 0.019 | 2.178 | -6.597 | -4.994 | 6.374 | -2.310 | -5.667 | 0.015 | |
5 | 5 | GLN | 0 | -0.047 | -0.038 | 3.755 | -1.494 | -0.908 | 0.005 | -0.255 | -0.336 | 0.000 | |
6 | 6 | TRP | 0 | 0.020 | 0.013 | 5.629 | 4.016 | 4.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.019 | 0.017 | 7.032 | 2.916 | 2.916 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.920 | 0.967 | 7.400 | 35.905 | 35.905 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.888 | -0.930 | 9.608 | -26.560 | -26.560 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.030 | 0.019 | 11.817 | 1.627 | 1.627 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | 0.008 | -0.010 | 11.170 | 1.316 | 1.316 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | 0.001 | -0.006 | 12.230 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | -0.003 | 0.002 | 15.201 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.032 | -0.019 | 13.064 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.003 | 0.006 | 15.170 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.806 | 0.900 | 9.624 | 26.496 | 26.496 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.007 | -0.004 | 13.247 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.035 | 0.014 | 10.330 | -1.373 | -1.373 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.114 | -0.050 | 5.877 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.923 | -0.949 | 7.044 | -26.391 | -26.391 | 0.000 | 0.000 | 0.000 | 0.000 |