FMODB ID: GQL21
Calculation Name: 1L2Y-A-MD54-68200ps
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 | -23990.296948 |
---|---|
FMO2-HF: Nuclear repulsion | 19388.097044 |
FMO2-HF: Total energy | -4602.199904 |
FMO2-MP2: Total energy | -4615.63493 |
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. |
-27.769 | -20.678 | 5.909 | -5.9 | -7.101 | -0.016 |
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 | 0.022 | 0.020 | 3.830 | 6.375 | 11.066 | -0.024 | -2.509 | -2.158 | -0.013 | |
4 | 4 | GLN | 0 | 0.026 | 0.037 | 2.872 | 8.296 | 9.665 | 0.646 | -0.533 | -1.482 | 0.000 | |
5 | 5 | GLN | 0 | 0.038 | 0.016 | 6.141 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.006 | -0.003 | 4.739 | 1.250 | 1.356 | -0.001 | -0.002 | -0.103 | 0.000 | |
7 | 7 | GLN | 0 | -0.049 | -0.057 | 2.066 | -14.017 | -13.092 | 5.288 | -2.856 | -3.358 | -0.003 | |
8 | 8 | GLN | 0 | 0.030 | 0.045 | 6.680 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.059 | -0.035 | 9.071 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.945 | -0.957 | 7.894 | -29.012 | -29.012 | 0.000 | 0.000 | 0.000 | 0.000 |