FMODB ID: XN3RQ
Calculation Name: 1L2Y-A-MD4-8800ps
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 | -55623.910037 |
---|---|
FMO2-HF: Nuclear repulsion | 48184.959789 |
FMO2-HF: Total energy | -7438.950247 |
FMO2-MP2: Total energy | -7461.301734 |
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. |
13.068 | 13.695 | 13.728 | -4.641 | -9.714 | 0.036 |
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 | 0.056 | 0.035 | 2.135 | 4.754 | 4.837 | 6.445 | -2.352 | -4.176 | 0.016 | |
4 | 4 | ILE | 0 | -0.022 | -0.016 | 2.099 | -4.687 | -4.768 | 7.266 | -1.906 | -5.279 | 0.021 | |
5 | 5 | GLN | 0 | 0.029 | -0.021 | 3.658 | -8.589 | -7.964 | 0.017 | -0.383 | -0.259 | -0.001 | |
6 | 6 | TRP | 0 | 0.030 | 0.034 | 5.698 | 3.071 | 3.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | LEU | 0 | 0.000 | -0.006 | 6.020 | 2.493 | 2.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | LYS | 1 | 0.857 | 0.912 | 6.761 | 38.102 | 38.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | ASP | -1 | -0.798 | -0.859 | 9.951 | -24.581 | -24.581 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLY | 0 | 0.017 | 0.016 | 11.591 | 1.460 | 1.460 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | GLY | 0 | -0.014 | -0.004 | 10.143 | 0.952 | 0.952 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | PRO | 0 | -0.041 | -0.027 | 11.163 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | SER | 0 | 0.026 | 0.032 | 14.231 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.056 | -0.020 | 12.149 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | GLY | 0 | 0.011 | 0.007 | 14.445 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | ARG | 1 | 0.807 | 0.883 | 8.889 | 26.073 | 26.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | PRO | 0 | 0.007 | 0.006 | 13.642 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | PRO | 0 | 0.023 | -0.003 | 8.713 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | PRO | 0 | -0.109 | -0.065 | 5.819 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | SER | -1 | -0.903 | -0.925 | 9.047 | -27.046 | -27.046 | 0.000 | 0.000 | 0.000 | 0.000 |