FMODB ID: VRRR1
Calculation Name: 1UAO-A-Other325
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1UAO
Chain ID: A
Base Structure: SolutionNMR
Registration Date: 2021-10-12
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | BaseStructure_original |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G* |
---|---|
Fragmentation | Manual |
Number of fragment | 10 |
LigandCharge | |
Software | GAMESS |
Total energy (hartree)
FMO2-HF: Electronic energy | 511.676266 |
---|---|
FMO2-HF: Nuclear repulsion | 15365.594319 |
FMO2-HF: Total energy | -3778.795954 |
FMO2-MP2: Total energy | -3799.983833 |
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(A:1:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
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. |
-106.732 | -106.009 | -0.004 | -0.196 | -0.523 | -0.001 |
Interaction energy analysis for fragmet #1(A:1:GLY)
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 | A | 3 | ASP | -1 | -0.830 | 0.000 | 3.820 | -38.575 | -38.163 | -0.005 | -0.153 | -0.254 | -0.001 |
4 | A | 4 | PRO | 0 | -0.027 | 0.000 | 5.825 | 3.261 | 3.261 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLU | -1 | -0.981 | 0.000 | 9.001 | -22.513 | -22.513 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | THR | 0 | -0.006 | 0.000 | 9.430 | 1.627 | 1.627 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLY | 0 | -0.060 | 0.000 | 9.805 | 2.383 | 2.383 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | THR | 0 | -0.003 | 0.000 | 8.514 | 3.098 | 3.098 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | TRP | 0 | -0.107 | 0.000 | 3.782 | -5.326 | -5.148 | 0.002 | -0.014 | -0.166 | 0.000 |
10 | A | 10 | GLY | -1 | -0.870 | 0.000 | 4.066 | -50.687 | -50.554 | -0.001 | -0.029 | -0.103 | 0.000 |