FMODB ID: 9Y7K2
Calculation Name: 1L2Y-A-MD57-43600ps
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 | -23742.746647 |
---|---|
FMO2-HF: Nuclear repulsion | 19140.499175 |
FMO2-HF: Total energy | -4602.247473 |
FMO2-MP2: Total energy | -4615.677367 |
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. |
-82.57 | -73.958 | 6.473 | -6.94 | -8.147 | -0.071 |
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 | 0.019 | 0.025 | 2.961 | -1.929 | 0.448 | 0.155 | -1.117 | -1.415 | -0.005 | |
4 | 4 | GLN | 0 | -0.029 | -0.020 | 4.513 | 8.740 | 9.018 | -0.001 | -0.015 | -0.262 | 0.000 | |
5 | 5 | GLN | 0 | 0.013 | -0.004 | 5.578 | -4.274 | -4.274 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.012 | -0.005 | 7.793 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | -0.026 | -0.011 | 2.458 | -7.525 | -6.106 | 1.442 | -0.903 | -1.958 | -0.005 | |
8 | 8 | GLN | 0 | -0.012 | 0.000 | 4.340 | -2.616 | -2.406 | 0.000 | -0.041 | -0.170 | 0.000 | |
9 | 9 | GLN | 0 | -0.046 | -0.035 | 2.065 | -45.621 | -41.432 | 4.877 | -4.838 | -4.229 | -0.061 | |
10 | 10 | GLN | -1 | -0.871 | -0.918 | 4.493 | -30.331 | -30.192 | 0.000 | -0.026 | -0.113 | 0.000 |