FMODB ID: 1J9JZ
Calculation Name: 1L2Y-A-MD57-64300ps
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 | -24940.229414 |
---|---|
FMO2-HF: Nuclear repulsion | 20337.964262 |
FMO2-HF: Total energy | -4602.265152 |
FMO2-MP2: Total energy | -4615.73054 |
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. |
-126.101 | -119.65 | 25.197 | -15.62 | -16.028 | -0.149 |
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 | 0.047 | 0.002 | 3.202 | -0.987 | 0.994 | 0.105 | -0.892 | -1.194 | -0.001 | |
4 | 4 | GLN | 0 | 0.001 | 0.006 | 5.073 | 5.510 | 5.669 | -0.001 | -0.003 | -0.155 | 0.000 | |
5 | 5 | GLN | 0 | 0.012 | -0.013 | 6.082 | -3.881 | -3.881 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.016 | 0.013 | 1.940 | -14.077 | -17.615 | 10.437 | -3.071 | -3.829 | -0.020 | |
7 | 7 | GLN | 0 | -0.001 | 0.007 | 2.777 | -1.459 | 0.701 | 0.752 | -1.241 | -1.671 | -0.013 | |
8 | 8 | GLN | 0 | 0.043 | 0.002 | 2.153 | -22.253 | -20.551 | 7.506 | -5.224 | -3.984 | -0.050 | |
9 | 9 | GLN | 0 | -0.017 | -0.002 | 3.156 | -4.807 | -3.629 | 0.173 | -0.475 | -0.875 | -0.006 | |
10 | 10 | GLN | -1 | -0.919 | -0.956 | 2.046 | -84.147 | -81.338 | 6.225 | -4.714 | -4.320 | -0.059 |