FMODB ID: R11Q8
Calculation Name: 1L2Y-A-MD54-93000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -25062.000424 |
---|---|
FMO2-HF: Nuclear repulsion | 20459.900177 |
FMO2-HF: Total energy | -4602.100247 |
FMO2-MP2: Total energy | -4615.552256 |
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:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
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. |
-15.473 | -10.822 | 0.402 | -1.439 | -3.614 | -0.004 |
Interaction energy analysis for fragmet #1(:1:GLN )
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 | GLN | 0 | 0.077 | 0.041 | 3.522 | -2.540 | -0.466 | 0.004 | -0.678 | -1.399 | 0.000 | |
4 | 4 | GLN | 0 | -0.018 | -0.008 | 2.733 | 4.184 | 5.812 | 0.390 | -0.543 | -1.475 | -0.003 | |
5 | 5 | GLN | 0 | -0.002 | 0.009 | 3.228 | -1.959 | -1.209 | 0.009 | -0.208 | -0.552 | -0.001 | |
6 | 6 | GLN | 0 | -0.011 | -0.014 | 5.226 | 6.990 | 7.189 | -0.001 | -0.010 | -0.188 | 0.000 | |
7 | 7 | GLN | 0 | 0.040 | 0.007 | 8.418 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.013 | 0.007 | 10.828 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.103 | -0.059 | 7.388 | 3.277 | 3.277 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.977 | -0.967 | 8.436 | -25.346 | -25.346 | 0.000 | 0.000 | 0.000 | 0.000 |