FMODB ID: X648Z
Calculation Name: 1L2Y-A-MD49-83200ps
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 | -25046.131318 |
---|---|
FMO2-HF: Nuclear repulsion | 20443.955088 |
FMO2-HF: Total energy | -4602.17623 |
FMO2-MP2: Total energy | -4615.680981 |
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. |
-67.144 | -65.19 | 24.049 | -12.079 | -13.926 | -0.064 |
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 | 0.061 | 0.026 | 1.949 | -4.837 | -3.609 | 6.021 | -2.990 | -4.259 | 0.024 | |
4 | 4 | GLN | 0 | -0.004 | -0.025 | 1.958 | -32.078 | -29.104 | 6.169 | -4.455 | -4.689 | -0.063 | |
5 | 5 | GLN | 0 | -0.032 | -0.018 | 4.110 | 9.849 | 10.284 | -0.001 | -0.080 | -0.354 | 0.000 | |
6 | 6 | GLN | 0 | 0.028 | 0.027 | 6.190 | 4.101 | 4.101 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.047 | -0.003 | 7.483 | 3.432 | 3.432 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.025 | -0.020 | 6.531 | 2.122 | 2.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.054 | -0.031 | 1.906 | -22.472 | -25.176 | 11.861 | -4.551 | -4.607 | -0.025 | |
10 | 10 | GLN | -1 | -0.833 | -0.894 | 5.087 | -27.261 | -27.240 | -0.001 | -0.003 | -0.017 | 0.000 |