FMODB ID: XRG28
Calculation Name: 1L2Y-A-MD51-89000ps
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 | -23569.78361 |
---|---|
FMO2-HF: Nuclear repulsion | 18967.605691 |
FMO2-HF: Total energy | -4602.177919 |
FMO2-MP2: Total energy | -4615.592878 |
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. |
-46.267 | -41.83 | 0.489 | -2.407 | -2.521 | -0.021 |
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 | 0.030 | 0.004 | 2.706 | -6.367 | -2.606 | 0.491 | -2.122 | -2.131 | -0.021 | |
4 | 4 | GLN | 0 | 0.041 | 0.027 | 5.029 | -1.224 | -1.061 | -0.001 | -0.003 | -0.159 | 0.000 | |
5 | 5 | GLN | 0 | -0.071 | -0.037 | 7.542 | 1.783 | 1.783 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.024 | 0.014 | 9.473 | -2.663 | -2.663 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.061 | 0.019 | 10.894 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.095 | -0.029 | 11.169 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | 0.042 | -0.011 | 3.693 | -0.658 | -0.145 | -0.001 | -0.282 | -0.231 | 0.000 | |
10 | 10 | GLN | -1 | -0.966 | -0.960 | 6.964 | -36.195 | -36.195 | 0.000 | 0.000 | 0.000 | 0.000 |