![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P5GRZ
Calculation Name: 1L2Y-A-MD50-12600ps
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 | -21420.593723 |
---|---|
FMO2-HF: Nuclear repulsion | 16818.469784 |
FMO2-HF: Total energy | -4602.123939 |
FMO2-MP2: Total energy | -4615.503281 |
3D Structure
Ligand structure
![ligand structure](./data_download/P5GRZ/ligand_interaction/P5GRZ_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/P5GRZ/ligand_interaction/P5GRZ_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. |
-21.233 | -17.867 | 0.412 | -1.636 | -2.14 | -0.012 |
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 | 0.031 | 0.025 | 2.809 | -9.751 | -6.826 | 0.410 | -1.516 | -1.818 | -0.012 | |
4 | 4 | GLN | 0 | -0.038 | -0.018 | 3.417 | 0.400 | 0.841 | 0.002 | -0.120 | -0.322 | 0.000 | |
5 | 5 | GLN | 0 | -0.022 | -0.020 | 7.218 | 2.365 | 2.365 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | 0.045 | 0.035 | 10.939 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | GLN | 0 | 0.012 | 0.019 | 12.026 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.022 | -0.029 | 15.086 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.059 | -0.035 | 18.861 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.925 | -0.939 | 13.942 | -15.133 | -15.133 | 0.000 | 0.000 | 0.000 | 0.000 |