FMODB ID: 2KM6R
Calculation Name: 1L2Y-A-MD57-95300ps
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 | -24283.976781 |
---|---|
FMO2-HF: Nuclear repulsion | 19681.750558 |
FMO2-HF: Total energy | -4602.226223 |
FMO2-MP2: Total energy | -4615.667443 |
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. |
-126.681 | -128.648 | 36.796 | -16.547 | -18.281 | -0.089 |
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 | 0.045 | 0.027 | 2.803 | -4.943 | -2.863 | 1.208 | -1.162 | -2.125 | -0.008 | |
4 | 4 | GLN | 0 | 0.056 | 0.017 | 4.686 | 2.745 | 2.897 | -0.001 | -0.002 | -0.149 | 0.000 | |
5 | 5 | GLN | 0 | -0.040 | -0.039 | 5.860 | -3.346 | -3.346 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.011 | 0.036 | 1.801 | -14.210 | -20.622 | 15.188 | -4.456 | -4.321 | -0.028 | |
7 | 7 | GLN | 0 | -0.012 | 0.003 | 3.166 | -1.981 | -0.695 | 0.174 | -0.438 | -1.022 | -0.006 | |
8 | 8 | GLN | 0 | -0.004 | -0.026 | 1.868 | -31.714 | -32.560 | 15.393 | -7.522 | -7.025 | -0.002 | |
9 | 9 | GLN | 0 | -0.039 | -0.041 | 2.161 | -27.430 | -25.792 | 4.835 | -2.945 | -3.528 | -0.045 | |
10 | 10 | GLN | -1 | -0.873 | -0.902 | 4.323 | -45.802 | -45.667 | -0.001 | -0.022 | -0.111 | 0.000 |