Skip to main content

Table 6 PfGST interactions against best compounds are displayed

From: WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures

Ligand Name

Ligand---Protein

Protein Residue

Type of interaction

Distance Ǻ

GTX

1. N--O & O---N

1. Val59

1. H-don & H-acc

1: 2.85 & 2.81

 

2. O---OG & O---N

2. SER72

2. H-acc & H-acc

2: 2.51 & 2.87

 

3. N---O

3. LYS117

3. H-don

3: 2.81

ZINC012010752

1. N---OE & O---NE

1. GLN71

1. H-don & H-acc

1: 1.93 & 3.02

 

2. O---OG

2. SER72

2. H-acc

2: 2.78

 

3. O---NE

3. GLN56

3. H-acc

3: 3.02

ZINC01788367

1. O---N & O---OG

1. SER72

1. H-acc & H-acc

1: 3.02 & 2.89

ZINC02305869

1. O---NZ & O---NZ

1. LYS15

1. H-acc & H-acc

1. 2.97 & 2.93

 

2. O--NE

2. GLN71

2. H-acc

2: 2.99

 

3. O---N & O---OG

3. SER72

3. H-acc & H-acc

3: 2.89 & 2.83

ZINC02449312

1. O---OG

1. SER72

1. H-acc

1: 2.89

ZINC03533756

1. N--O & O---N

1. Val59

1. H-don & H-acc

1: 2.11 & 3.05

 

2. O---OG & O---N

2. SER72

2. H-acc & H-acc

2: 3.04 & 2.92

ZINC03580546

1. N---OD

1. ASP105 (B)

1. H-don

1: 2.30

 

2. O--NE

2. GLN58

2. H-acc

2: 3.11

 

3. O---OG

3. SER72

3. H-acc

3: 2.99

ZINC03830430

1. O---N

1. Val59

1. H-acc

1: 2.91

 

2. O---N

2. SER72

2. H-acc

2: 2.92

ZINC05225308

1. O---NZ & O---NZ

1. LYS15

1. H-acc & H-acc

1: 2.95 & 3.28

 

2. O--NE

2. GLN71

2. H-acc

2: 2.92

 

3. O---N & O---OG

3. SER72

3. H-acc & H-acc

3: 3.30 & 2.92

ZINC02453649

1. O---NE

1. GLN56

1. H-acc

1: 2.93

 

2. O---N & O---OG

2. SER72

2. H-acc &. H-acc

2: 2.92 & 2.82

  1. Especially displays H-bond interactions. In the table, column 2 represents the ligand atom to protein atom interaction, column 3 represents the protein residue against which the compound made the interaction, column 4 represents the type of interaction, column 5 represents the distance at with the H-Bond is formed.