FMODB ID: PGV11
Calculation Name: 1L2Y-A-MD49-94200ps
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 | -24513.024629 |
---|---|
FMO2-HF: Nuclear repulsion | 19910.780787 |
FMO2-HF: Total energy | -4602.243842 |
FMO2-MP2: Total energy | -4615.681181 |
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. |
-46.794 | -37.524 | 5.287 | -6.684 | -7.875 | -0.086 |
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 | 0.106 | 0.067 | 3.566 | 7.206 | 9.334 | -0.009 | -0.888 | -1.232 | -0.002 | |
4 | 4 | GLN | 0 | 0.052 | 0.006 | 2.070 | -23.186 | -19.608 | 3.594 | -3.729 | -3.444 | -0.058 | |
5 | 5 | GLN | 0 | -0.068 | -0.033 | 2.292 | -7.795 | -4.462 | 1.703 | -2.058 | -2.978 | -0.026 | |
6 | 6 | GLN | 0 | 0.023 | 0.009 | 5.064 | 3.404 | 3.635 | -0.001 | -0.009 | -0.221 | 0.000 | |
7 | 7 | GLN | 0 | -0.012 | -0.001 | 7.602 | 2.978 | 2.978 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.011 | 0.013 | 7.608 | 3.595 | 3.595 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.111 | -0.076 | 6.841 | -10.817 | -10.817 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.881 | -0.918 | 8.774 | -22.179 | -22.179 | 0.000 | 0.000 | 0.000 | 0.000 |