FMODB ID: 1J97Z
Calculation Name: 1L2Y-A-MD57-68300ps
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 | -24698.298859 |
---|---|
FMO2-HF: Nuclear repulsion | 20096.08949 |
FMO2-HF: Total energy | -4602.209369 |
FMO2-MP2: Total energy | -4615.666475 |
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. |
-92.032 | -84.638 | 13.523 | -8.716 | -12.2 | -0.106 |
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 | -0.003 | -0.018 | 2.314 | -14.231 | -12.033 | 2.534 | -1.860 | -2.873 | -0.021 | |
4 | 4 | GLN | 0 | 0.067 | 0.035 | 4.372 | -0.385 | -0.132 | -0.001 | -0.011 | -0.241 | 0.000 | |
5 | 5 | GLN | 0 | 0.034 | 0.016 | 5.162 | -4.586 | -4.466 | -0.001 | -0.004 | -0.115 | 0.000 | |
6 | 6 | GLN | 0 | 0.015 | 0.014 | 1.877 | -22.950 | -23.358 | 8.945 | -3.738 | -4.798 | -0.044 | |
7 | 7 | GLN | 0 | 0.042 | 0.044 | 2.776 | -4.995 | -3.288 | 1.277 | -0.960 | -2.024 | -0.018 | |
8 | 8 | GLN | 0 | -0.057 | -0.066 | 2.807 | -21.100 | -17.565 | 0.770 | -2.135 | -2.169 | -0.023 | |
9 | 9 | GLN | 0 | -0.041 | -0.030 | 4.016 | 0.023 | 0.012 | -0.001 | -0.008 | 0.020 | 0.000 | |
10 | 10 | GLN | -1 | -0.912 | -0.927 | 7.304 | -23.808 | -23.808 | 0.000 | 0.000 | 0.000 | 0.000 |