FMODB ID: PJV49
Calculation Name: 1L2Y-A-MD49-73900ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -24191.288819 |
---|---|
FMO2-HF: Nuclear repulsion | 19589.117161 |
FMO2-HF: Total energy | -4602.171659 |
FMO2-MP2: Total energy | -4615.605385 |
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. |
-29.024 | -20.724 | 2.209 | -4.552 | -5.957 | -0.048 |
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 | 0.024 | -0.004 | 2.874 | 1.175 | 3.236 | 0.086 | -0.827 | -1.319 | -0.001 | |
4 | 4 | GLN | 0 | 0.018 | 0.007 | 2.454 | -8.793 | -6.535 | 1.553 | -1.397 | -2.415 | -0.018 | |
5 | 5 | GLN | 0 | -0.001 | -0.009 | 2.615 | -13.463 | -9.626 | 0.571 | -2.316 | -2.092 | -0.029 | |
6 | 6 | GLN | 0 | 0.016 | 0.023 | 4.956 | 4.461 | 4.605 | -0.001 | -0.012 | -0.131 | 0.000 | |
7 | 7 | GLN | 0 | -0.032 | -0.034 | 7.893 | 4.298 | 4.298 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.029 | -0.006 | 7.333 | 3.661 | 3.661 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.043 | -0.003 | 8.520 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.958 | -0.965 | 8.739 | -19.426 | -19.426 | 0.000 | 0.000 | 0.000 | 0.000 |