FMODB ID: 7JYKK
Calculation Name: 1L2Y-A-MD56-97400ps
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 | -22980.947932 |
---|---|
FMO2-HF: Nuclear repulsion | 18378.730173 |
FMO2-HF: Total energy | -4602.21776 |
FMO2-MP2: Total energy | -4615.642905 |
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. |
-51.973 | -44.365 | 6.184 | -4.984 | -8.811 | -0.038 |
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 | 0.067 | 0.036 | 3.233 | -6.390 | -4.520 | 0.045 | -0.938 | -0.978 | -0.003 | |
4 | 4 | GLN | 0 | 0.021 | 0.024 | 5.381 | -1.138 | -0.986 | -0.001 | -0.004 | -0.147 | 0.000 | |
5 | 5 | GLN | 0 | -0.016 | -0.015 | 2.778 | -6.432 | -3.385 | 0.874 | -1.561 | -2.360 | -0.013 | |
6 | 6 | GLN | 0 | -0.060 | -0.069 | 2.324 | -16.151 | -15.224 | 4.906 | -1.754 | -4.080 | -0.011 | |
7 | 7 | GLN | 0 | -0.001 | 0.021 | 2.769 | -2.980 | -1.500 | 0.361 | -0.712 | -1.129 | -0.011 | |
8 | 8 | GLN | 0 | 0.036 | 0.021 | 4.183 | 5.684 | 5.816 | -0.001 | -0.015 | -0.117 | 0.000 | |
9 | 9 | GLN | 0 | -0.062 | -0.026 | 5.994 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.914 | -0.938 | 7.600 | -23.508 | -23.508 | 0.000 | 0.000 | 0.000 | 0.000 |