FMODB ID: 8JQ2Y
Calculation Name: 1L2Y-A-MD57-66100ps
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 | -24902.575871 |
---|---|
FMO2-HF: Nuclear repulsion | 20300.309599 |
FMO2-HF: Total energy | -4602.266272 |
FMO2-MP2: Total energy | -4615.713973 |
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. |
-77.105 | -76.184 | 25.008 | -11.351 | -14.577 | -0.068 |
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 | 0.021 | 0.001 | 2.673 | -0.589 | 2.296 | 0.724 | -1.427 | -2.182 | -0.013 | |
4 | 4 | GLN | 0 | 0.031 | 0.019 | 4.332 | 3.256 | 3.448 | -0.001 | -0.005 | -0.186 | 0.000 | |
5 | 5 | GLN | 0 | 0.013 | -0.016 | 5.703 | -2.948 | -2.948 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.014 | 0.015 | 1.758 | -16.545 | -24.045 | 16.446 | -4.390 | -4.555 | -0.038 | |
7 | 7 | GLN | 0 | -0.014 | 0.001 | 3.613 | 1.837 | 3.514 | 0.151 | -0.559 | -1.269 | -0.005 | |
8 | 8 | GLN | 0 | -0.026 | -0.064 | 2.012 | -35.542 | -31.987 | 7.686 | -4.962 | -6.279 | -0.012 | |
9 | 9 | GLN | 0 | -0.075 | -0.050 | 3.742 | -0.623 | -0.511 | 0.002 | -0.008 | -0.106 | 0.000 | |
10 | 10 | GLN | -1 | -0.864 | -0.876 | 6.515 | -25.951 | -25.951 | 0.000 | 0.000 | 0.000 | 0.000 |