FMODB ID: 6348Z
Calculation Name: 1L2Y-A-MD57-83200ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
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 | -23867.478225 |
---|---|
FMO2-HF: Nuclear repulsion | 19265.350184 |
FMO2-HF: Total energy | -4602.128041 |
FMO2-MP2: Total energy | -4615.554341 |
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. |
-48.002 | -40.145 | 6.592 | -4.585 | -9.864 | -0.035 |
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 | 0.005 | -0.003 | 2.766 | -0.824 | 1.937 | 0.403 | -1.281 | -1.883 | -0.011 | |
4 | 4 | GLN | 0 | 0.044 | 0.019 | 5.519 | 1.467 | 1.467 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.009 | 0.001 | 5.887 | -1.816 | -1.816 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.034 | -0.014 | 2.329 | 1.418 | 2.073 | 3.078 | -0.929 | -2.805 | 0.004 | |
7 | 7 | GLN | 0 | 0.044 | 0.031 | 3.170 | 5.589 | 7.417 | 1.064 | -0.366 | -2.526 | -0.006 | |
8 | 8 | GLN | 0 | -0.012 | -0.031 | 2.523 | -29.495 | -26.989 | 2.046 | -1.935 | -2.616 | -0.022 | |
9 | 9 | GLN | 0 | -0.049 | -0.025 | 4.362 | 1.870 | 1.977 | 0.001 | -0.074 | -0.034 | 0.000 | |
10 | 10 | GLN | -1 | -0.906 | -0.914 | 7.326 | -26.211 | -26.211 | 0.000 | 0.000 | 0.000 | 0.000 |