FMODB ID: LLV49
Calculation Name: 1L2Y-A-MD57-89700ps
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 | -23547.760799 |
---|---|
FMO2-HF: Nuclear repulsion | 18945.527778 |
FMO2-HF: Total energy | -4602.233021 |
FMO2-MP2: Total energy | -4615.645648 |
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. |
-86.785 | -77.117 | 8.017 | -7.823 | -9.863 | -0.082 |
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 | 0.066 | 0.029 | 3.325 | -1.003 | 0.741 | 0.049 | -0.903 | -0.890 | 0.000 | |
4 | 4 | GLN | 0 | 0.033 | 0.020 | 6.133 | 3.138 | 3.138 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.013 | -0.034 | 6.284 | -4.564 | -4.564 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.029 | 0.032 | 3.978 | -5.396 | -4.686 | 0.016 | -0.195 | -0.531 | 0.000 | |
7 | 7 | GLN | 0 | -0.010 | 0.014 | 2.944 | -6.688 | -4.614 | 0.174 | -0.996 | -1.253 | -0.010 | |
8 | 8 | GLN | 0 | 0.079 | -0.008 | 2.191 | -49.250 | -44.290 | 7.766 | -5.664 | -7.061 | -0.071 | |
9 | 9 | GLN | 0 | -0.057 | -0.017 | 3.664 | 1.591 | 1.771 | 0.012 | -0.065 | -0.128 | -0.001 | |
10 | 10 | GLN | -1 | -0.926 | -0.939 | 6.934 | -24.613 | -24.613 | 0.000 | 0.000 | 0.000 | 0.000 |