FMODB ID: X64YZ
Calculation Name: 1L2Y-A-MD49-69200ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 | -24937.786818 |
---|---|
FMO2-HF: Nuclear repulsion | 20335.691132 |
FMO2-HF: Total energy | -4602.095686 |
FMO2-MP2: Total energy | -4615.559315 |
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. |
4.149 | 11.451 | 0.797 | -3.162 | -4.938 | -0.009 |
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 | 0.050 | -0.005 | 2.859 | 4.454 | 8.519 | 0.075 | -1.862 | -2.278 | -0.006 | |
4 | 4 | GLN | 0 | 0.071 | 0.062 | 2.343 | 3.128 | 5.927 | 0.719 | -1.207 | -2.311 | -0.003 | |
5 | 5 | GLN | 0 | -0.022 | -0.014 | 3.983 | 2.597 | 3.035 | 0.003 | -0.093 | -0.349 | 0.000 | |
6 | 6 | GLN | 0 | -0.032 | -0.030 | 6.691 | 6.789 | 6.789 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.012 | 0.001 | 7.157 | 4.380 | 4.380 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.040 | -0.004 | 8.304 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.052 | -0.031 | 10.211 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.970 | -0.958 | 11.933 | -18.237 | -18.237 | 0.000 | 0.000 | 0.000 | 0.000 |