FMODB ID: 7JK9K
Calculation Name: 1L2Y-A-MD57-93400ps
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 | -23807.29842 |
---|---|
FMO2-HF: Nuclear repulsion | 19205.135656 |
FMO2-HF: Total energy | -4602.162765 |
FMO2-MP2: Total energy | -4615.606356 |
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. |
-67.01 | -56.447 | 7.48 | -7.719 | -10.329 | -0.065 |
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 | 0.013 | 0.019 | 3.351 | -3.051 | -1.208 | 0.058 | -0.912 | -0.990 | -0.002 | |
4 | 4 | GLN | 0 | -0.053 | -0.031 | 6.204 | 5.005 | 5.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.039 | -0.002 | 5.697 | -4.183 | -4.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.045 | 0.047 | 1.971 | -9.272 | -8.294 | 6.086 | -3.058 | -4.007 | -0.031 | |
7 | 7 | GLN | 0 | 0.028 | 0.020 | 3.127 | -2.610 | -0.179 | 0.409 | -1.129 | -1.712 | -0.011 | |
8 | 8 | GLN | 0 | 0.035 | 0.012 | 2.863 | -33.285 | -28.431 | 0.907 | -2.455 | -3.306 | -0.020 | |
9 | 9 | GLN | 0 | -0.047 | -0.024 | 3.342 | 7.520 | 7.924 | 0.021 | -0.163 | -0.263 | -0.001 | |
10 | 10 | GLN | -1 | -0.906 | -0.925 | 5.397 | -27.134 | -27.081 | -0.001 | -0.002 | -0.051 | 0.000 |