FMODB ID: MMLQZ
Calculation Name: 1L2Y-A-MD57-91500ps
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 | -24697.972635 |
---|---|
FMO2-HF: Nuclear repulsion | 20095.796989 |
FMO2-HF: Total energy | -4602.175647 |
FMO2-MP2: Total energy | -4615.6412 |
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. |
-55.717 | -47.13 | 1.189 | -4.208 | -5.57 | -0.036 |
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 | 0.035 | 0.022 | 3.900 | 2.989 | 4.468 | -0.009 | -0.627 | -0.843 | -0.001 | |
4 | 4 | GLN | 0 | 0.017 | -0.002 | 5.802 | 2.448 | 2.448 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.028 | 0.013 | 7.147 | -2.600 | -2.600 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.067 | -0.018 | 3.386 | 2.265 | 3.503 | 0.077 | -0.271 | -1.045 | 0.001 | |
7 | 7 | GLN | 0 | -0.007 | -0.004 | 2.615 | -11.841 | -9.317 | 0.767 | -1.438 | -1.854 | -0.018 | |
8 | 8 | GLN | 0 | 0.033 | 0.022 | 2.937 | -26.070 | -23.684 | 0.295 | -1.450 | -1.231 | -0.014 | |
9 | 9 | GLN | 0 | -0.082 | -0.077 | 2.798 | 3.800 | 4.760 | 0.059 | -0.422 | -0.597 | -0.004 | |
10 | 10 | GLN | -1 | -0.909 | -0.930 | 5.478 | -26.708 | -26.708 | 0.000 | 0.000 | 0.000 | 0.000 |