FMODB ID: PG991
Calculation Name: 1L2Y-A-MD53-56200ps
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 | -23568.105264 |
---|---|
FMO2-HF: Nuclear repulsion | 18965.979971 |
FMO2-HF: Total energy | -4602.125293 |
FMO2-MP2: Total energy | -4615.586173 |
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. |
-22.607 | -19.83 | 8.026 | -4.173 | -6.631 | 0.003 |
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 | 0.038 | 0.018 | 2.723 | -3.924 | -0.694 | 0.479 | -1.740 | -1.969 | -0.016 | |
4 | 4 | GLN | 0 | -0.008 | 0.005 | 4.776 | 4.887 | 5.108 | -0.001 | -0.008 | -0.212 | 0.000 | |
5 | 5 | GLN | 0 | 0.021 | -0.012 | 6.329 | -2.274 | -2.274 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.035 | 0.038 | 8.884 | -1.448 | -1.448 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.023 | -0.017 | 1.983 | -2.193 | -3.590 | 7.487 | -2.241 | -3.849 | 0.020 | |
8 | 8 | GLN | 0 | -0.044 | -0.029 | 3.090 | -0.445 | 0.278 | 0.061 | -0.184 | -0.601 | -0.001 | |
9 | 9 | GLN | 0 | -0.030 | -0.009 | 5.812 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.947 | -0.959 | 9.284 | -18.083 | -18.083 | 0.000 | 0.000 | 0.000 | 0.000 |