FMODB ID: XM2KZ
Calculation Name: 1L2Y-A-MD50-79500ps
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 | -22975.928575 |
---|---|
FMO2-HF: Nuclear repulsion | 18373.816496 |
FMO2-HF: Total energy | -4602.112079 |
FMO2-MP2: Total energy | -4615.524614 |
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. |
-16.284 | -19.532 | 12.003 | -2.053 | -6.7 | -0.006 |
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 | -0.030 | -0.025 | 1.892 | -5.076 | -5.656 | 11.985 | -5.666 | -5.739 | -0.005 | |
4 | 4 | GLN | 0 | 0.048 | 0.034 | 2.797 | 5.563 | 2.437 | 0.021 | 3.668 | -0.563 | -0.001 | |
5 | 5 | GLN | 0 | -0.039 | -0.016 | 4.065 | 5.296 | 5.392 | -0.001 | -0.010 | -0.084 | 0.000 | |
6 | 6 | GLN | 0 | 0.014 | 0.001 | 4.315 | -3.775 | -3.671 | -0.001 | -0.020 | -0.082 | 0.000 | |
7 | 7 | GLN | 0 | -0.013 | 0.000 | 4.096 | 1.822 | 2.080 | -0.001 | -0.025 | -0.232 | 0.000 | |
8 | 8 | GLN | 0 | 0.009 | -0.006 | 7.863 | 1.038 | 1.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.085 | -0.067 | 11.143 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.847 | -0.877 | 7.269 | -20.265 | -20.265 | 0.000 | 0.000 | 0.000 | 0.000 |