FMODB ID: 1JJGZ
Calculation Name: 1L2Y-A-MD55-18300ps
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 | -23083.053211 |
---|---|
FMO2-HF: Nuclear repulsion | 18480.873132 |
FMO2-HF: Total energy | -4602.180079 |
FMO2-MP2: Total energy | -4615.619304 |
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. |
-93.297 | -86.507 | 31.187 | -17.769 | -20.21 | -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 | 0.027 | 0.010 | 3.793 | 1.108 | 3.512 | 0.004 | -1.123 | -1.285 | -0.001 | |
4 | 4 | GLN | 0 | 0.036 | 0.012 | 5.999 | 2.571 | 2.571 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.005 | 0.036 | 6.383 | -2.207 | -2.207 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.009 | -0.008 | 2.383 | -14.642 | -10.111 | 6.545 | -5.264 | -5.812 | -0.013 | |
7 | 7 | GLN | 0 | 0.008 | 0.002 | 1.873 | -15.123 | -16.732 | 12.137 | -5.780 | -4.748 | -0.040 | |
8 | 8 | GLN | 0 | -0.016 | -0.012 | 1.886 | -33.816 | -33.255 | 12.356 | -5.151 | -7.767 | -0.013 | |
9 | 9 | GLN | 0 | 0.032 | 0.012 | 3.724 | -2.143 | -1.839 | 0.057 | -0.219 | -0.142 | 0.003 | |
10 | 10 | GLN | -1 | -0.959 | -0.960 | 2.834 | -29.045 | -28.446 | 0.088 | -0.232 | -0.456 | -0.001 |