FMODB ID: JMVR9
Calculation Name: 1L2Y-A-MD57-81900ps
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 | -24433.227121 |
---|---|
FMO2-HF: Nuclear repulsion | 19830.953498 |
FMO2-HF: Total energy | -4602.273624 |
FMO2-MP2: Total energy | -4615.721235 |
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. |
-102.661 | -97.429 | 16.153 | -9.453 | -11.933 | -0.079 |
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 | 0.056 | 0.020 | 3.853 | 3.435 | 4.802 | -0.016 | -0.589 | -0.763 | 0.000 | |
4 | 4 | GLN | 0 | 0.036 | 0.031 | 6.687 | 3.940 | 3.940 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.081 | -0.065 | 7.418 | -1.164 | -1.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.030 | -0.005 | 6.131 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.085 | 0.067 | 5.132 | 0.699 | 0.936 | -0.001 | -0.019 | -0.216 | 0.000 | |
8 | 8 | GLN | 0 | 0.029 | -0.013 | 1.920 | -50.981 | -50.083 | 14.841 | -6.844 | -8.895 | -0.053 | |
9 | 9 | GLN | 0 | -0.136 | -0.106 | 2.596 | -28.521 | -25.860 | 1.330 | -1.996 | -1.995 | -0.026 | |
10 | 10 | GLN | -1 | -0.837 | -0.883 | 5.110 | -28.151 | -28.082 | -0.001 | -0.005 | -0.064 | 0.000 |