FMODB ID: XQL3Y
Calculation Name: 1L2Y-A-MD49-96900ps
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 | -24475.443605 |
---|---|
FMO2-HF: Nuclear repulsion | 19873.269794 |
FMO2-HF: Total energy | -4602.173811 |
FMO2-MP2: Total energy | -4615.637178 |
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. |
-41.18 | -36.263 | 9.275 | -5.889 | -8.303 | -0.06 |
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 | 0.046 | 0.037 | 2.993 | 3.418 | 6.369 | -0.006 | -1.174 | -1.771 | -0.002 | |
4 | 4 | GLN | 0 | 0.060 | 0.019 | 1.968 | -22.232 | -22.213 | 8.500 | -4.072 | -4.447 | -0.058 | |
5 | 5 | GLN | 0 | -0.013 | 0.023 | 2.862 | 1.838 | 3.531 | 0.782 | -0.627 | -1.848 | 0.000 | |
6 | 6 | GLN | 0 | -0.069 | -0.058 | 4.935 | 7.064 | 7.318 | -0.001 | -0.016 | -0.237 | 0.000 | |
7 | 7 | GLN | 0 | 0.047 | 0.054 | 7.539 | 2.293 | 2.293 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.063 | -0.038 | 8.552 | 1.156 | 1.156 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.016 | -0.038 | 6.068 | -10.216 | -10.216 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.944 | -0.941 | 7.653 | -24.501 | -24.501 | 0.000 | 0.000 | 0.000 | 0.000 |