FMODB ID: YQR12
Calculation Name: 1L2Y-A-MD57-76500ps
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 | -25028.116771 |
---|---|
FMO2-HF: Nuclear repulsion | 20425.889096 |
FMO2-HF: Total energy | -4602.227675 |
FMO2-MP2: Total energy | -4615.677312 |
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. |
-81.675 | -75.75 | 22.438 | -12.655 | -15.708 | -0.12 |
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 | 0.042 | 0.020 | 1.782 | -14.021 | -16.726 | 13.133 | -5.502 | -4.926 | -0.047 | |
4 | 4 | GLN | 0 | 0.042 | 0.024 | 3.409 | 5.506 | 5.634 | -0.002 | 0.133 | -0.259 | 0.000 | |
5 | 5 | GLN | 0 | -0.057 | -0.038 | 5.318 | -2.209 | -2.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.026 | -0.021 | 2.714 | 0.363 | 1.702 | 0.922 | -0.707 | -1.554 | 0.004 | |
7 | 7 | GLN | 0 | -0.009 | 0.016 | 3.263 | -0.063 | 1.534 | 0.329 | -0.350 | -1.577 | -0.007 | |
8 | 8 | GLN | 0 | 0.038 | -0.001 | 2.202 | -35.904 | -31.871 | 7.903 | -5.552 | -6.384 | -0.057 | |
9 | 9 | GLN | 0 | -0.085 | -0.075 | 3.015 | -7.538 | -6.005 | 0.153 | -0.677 | -1.008 | -0.013 | |
10 | 10 | GLN | -1 | -0.833 | -0.882 | 5.860 | -27.809 | -27.809 | 0.000 | 0.000 | 0.000 | 0.000 |