Receptor
PDB id Resolution Class Description Source Keywords
5A4W 2.25 Å EC: 2.5.1.18 ATGSTF2 FROM ARABIDOPSIS THALIANA IN COMPLEX WITH QUERCETRIN ARABIDOPSIS THALIANA TRANSFERASE GLUTATHIONE-S-TRANSFERASE GST PLANT ARABIDOP
Ref.: STRUCTURAL EVIDENCE FOR ARABIDOPSIS GLUTATHIONE TRA ATGSTF2 FUNCTIONING AS A TRANSPORTER OF SMALL ORGAN LIGANDS. FEBS OPEN BIO V. 7 122 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT E:1214;
B:1214;
F:1214;
A:1215;
D:1214;
C:1215;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
QCT D:1213;
A:1213;
E:1213;
C:1213;
A:1214;
B:1213;
C:1214;
F:1213;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Atoms found LESS than expected: % Diff = 0;
none;
Ka = 0.16 M^-1
448.377 C21 H20 O11 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A4W 2.25 Å EC: 2.5.1.18 ATGSTF2 FROM ARABIDOPSIS THALIANA IN COMPLEX WITH QUERCETRIN ARABIDOPSIS THALIANA TRANSFERASE GLUTATHIONE-S-TRANSFERASE GST PLANT ARABIDOP
Ref.: STRUCTURAL EVIDENCE FOR ARABIDOPSIS GLUTATHIONE TRA ATGSTF2 FUNCTIONING AS A TRANSPORTER OF SMALL ORGAN LIGANDS. FEBS OPEN BIO V. 7 122 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
3 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
4 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
4 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
5 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AXD - GGL CYW GLY n/a n/a
2 5F06 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 6F05 Ki = 34 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
4 6EZY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6F01 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
6 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
10 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
11 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 QCT 1 1
2 AFE 0.786667 1
3 RUT 0.764045 0.833333
4 SL0 0.55914 0.918919
5 QUE 0.481013 0.885714
6 7CA 0.442308 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5a4w.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5a4w.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5a4w.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5a4w.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5a4w.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5a4w.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5a4w.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5A4W; Ligand: QCT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5a4w.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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