FMODB ID: GQ7K1
Calculation Name: 1L2Y-A-MD58-38200ps
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 | -24026.87596 |
---|---|
FMO2-HF: Nuclear repulsion | 19424.780808 |
FMO2-HF: Total energy | -4602.095152 |
FMO2-MP2: Total energy | -4615.569759 |
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. |
-45.097 | -38.686 | 7.374 | -4.622 | -9.165 | -0.034 |
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 | 0.097 | 0.039 | 3.065 | -6.836 | -4.583 | 0.098 | -1.107 | -1.243 | -0.005 | |
4 | 4 | GLN | 0 | -0.004 | 0.011 | 5.301 | 2.367 | 2.514 | -0.001 | -0.006 | -0.141 | 0.000 | |
5 | 5 | GLN | 0 | -0.007 | -0.017 | 2.257 | -17.603 | -16.024 | 4.622 | -2.534 | -3.669 | -0.019 | |
6 | 6 | GLN | 0 | 0.064 | 0.031 | 2.550 | -10.675 | -7.300 | 2.548 | -2.218 | -3.705 | -0.011 | |
7 | 7 | GLN | 0 | -0.092 | -0.052 | 3.480 | 5.726 | 4.783 | 0.107 | 1.243 | -0.407 | 0.001 | |
8 | 8 | GLN | 0 | -0.029 | 0.002 | 5.248 | 4.588 | 4.588 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.017 | -0.014 | 6.684 | -1.156 | -1.156 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.946 | -0.953 | 8.435 | -21.508 | -21.508 | 0.000 | 0.000 | 0.000 | 0.000 |