![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JM3M9
Calculation Name: 1L2Y-A-MD55-23900ps
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 | -23880.494663 |
---|---|
FMO2-HF: Nuclear repulsion | 19278.360581 |
FMO2-HF: Total energy | -4602.134082 |
FMO2-MP2: Total energy | -4615.595635 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F008833/ligand_interaction/ligand_F008833.png)
Ligand Interaction
![ligand interaction](./Kdata/F008833/ligand_interaction/ligand_interaction_F008833.png)
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. |
-37.91 | -30.726 | 3.908 | -3.757 | -7.335 | -0.006 |
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 | 0.019 | 0.002 | 2.739 | -3.713 | -0.792 | 0.508 | -1.555 | -1.875 | -0.009 | |
4 | 4 | GLN | 0 | 0.058 | 0.043 | 5.173 | 2.523 | 2.523 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | -0.020 | -0.016 | 6.070 | -1.629 | -1.629 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.055 | 0.035 | 2.321 | -2.747 | -1.607 | 1.794 | -0.816 | -2.118 | -0.001 | |
7 | 7 | GLN | 0 | -0.028 | -0.013 | 2.430 | -6.022 | -4.290 | 0.689 | -0.910 | -1.510 | -0.002 | |
8 | 8 | GLN | 0 | -0.020 | -0.018 | 3.283 | 1.949 | 1.889 | 0.006 | 0.165 | -0.111 | 0.000 | |
9 | 9 | GLN | 0 | -0.112 | -0.055 | 2.616 | 2.084 | 3.428 | 0.912 | -0.635 | -1.621 | 0.006 | |
10 | 10 | GLN | -1 | -0.913 | -0.933 | 4.711 | -30.355 | -30.248 | -0.001 | -0.006 | -0.100 | 0.000 |