![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XN64Q
Calculation Name: 1L2Y-A-MD50-34000ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24683.87474 |
---|---|
FMO2-HF: Nuclear repulsion | 20081.602593 |
FMO2-HF: Total energy | -4602.272147 |
FMO2-MP2: Total energy | -4615.721153 |
3D Structure
Ligand structure
![ligand structure](./data_download/XN64Q/ligand_interaction/XN64Q_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/XN64Q/ligand_interaction/XN64Q_ligand_interaction.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. |
-165.654 | -160.083 | 26.129 | -16.196 | -15.504 | -0.17 |
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 | -0.033 | -0.008 | 3.322 | 8.530 | 11.154 | -0.023 | -1.326 | -1.275 | -0.002 | |
4 | 4 | GLN | 0 | 0.006 | -0.004 | 3.532 | -2.233 | -1.654 | 0.009 | -0.195 | -0.394 | -0.001 | |
5 | 5 | GLN | 0 | -0.013 | -0.017 | 5.774 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.047 | 0.007 | 4.805 | -5.140 | -4.931 | -0.001 | -0.004 | -0.203 | 0.000 | |
7 | 7 | GLN | 0 | 0.015 | 0.022 | 6.328 | -1.848 | -1.848 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.005 | 0.000 | 6.549 | 1.728 | 1.728 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.010 | -0.005 | 4.424 | -5.969 | -5.666 | -0.001 | -0.063 | -0.239 | 0.000 | |
10 | 10 | GLN | -1 | -0.750 | -0.849 | 1.708 | -160.860 | -159.004 | 26.145 | -14.608 | -13.393 | -0.167 |