FMODB ID: 1JV5Z
Calculation Name: 1L2Y-A-MD58-14300ps
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 | -22679.628859 |
---|---|
FMO2-HF: Nuclear repulsion | 18077.350123 |
FMO2-HF: Total energy | -4602.278736 |
FMO2-MP2: Total energy | -4615.684633 |
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. |
-71.84 | -60.576 | 5.375 | -7.413 | -9.225 | -0.071 |
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 | 0.119 | 0.095 | 2.705 | -4.299 | 1.294 | 0.669 | -2.316 | -3.946 | -0.011 | |
4 | 4 | GLN | 0 | -0.056 | -0.035 | 2.084 | -22.035 | -17.521 | 4.690 | -4.658 | -4.546 | -0.057 | |
5 | 5 | GLN | 0 | 0.050 | 0.029 | 3.958 | 4.862 | 5.140 | 0.006 | -0.075 | -0.208 | 0.000 | |
6 | 6 | GLN | 0 | -0.023 | -0.022 | 6.745 | 5.034 | 5.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.027 | -0.012 | 5.897 | -12.874 | -12.874 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.076 | -0.033 | 3.331 | -14.163 | -13.284 | 0.010 | -0.364 | -0.525 | -0.003 | |
9 | 9 | GLN | 0 | 0.000 | -0.016 | 5.863 | 4.324 | 4.324 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.888 | -0.918 | 8.151 | -32.689 | -32.689 | 0.000 | 0.000 | 0.000 | 0.000 |