Receptor
PDB id Resolution Class Description Source Keywords
4RI6 1.52 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF POPLAR GLUTATHIONE TRANSFERASE F1 POPULUS TREMULA X POPULUS TREMULOIDES GLUTATHIONE TRANSFERASE FOLD TRANSFERASE
Ref.: THE POPLAR PHI CLASS GLUTATHIONE TRANSFERASE: EXPRE ACTIVITY AND STRUCTURE OF GSTF1. FRONT PLANT SCI V. 5 712 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:501;
B:501;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
GSH B:500;
A:500;
 Valid;
Valid;
 none;
none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RI6 1.52 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF POPLAR GLUTATHIONE TRANSFERASE F1 POPULUS TREMULA X POPULUS TREMULOIDES GLUTATHIONE TRANSFERASE FOLD TRANSFERASE
Ref.: THE POPLAR PHI CLASS GLUTATHIONE TRANSFERASE: EXPRE ACTIVITY AND STRUCTURE OF GSTF1. FRONT PLANT SCI V. 5 712 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 6RIV - GS8 C10 H17 N3 O7 S C(CC(=O)N[....
7 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
11 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
12 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
13 6ZB6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RI6; Ligand: GSH; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 17.6744
2 4AGS GSH 17.6744
3 4AGS GSH 17.6744
4 3N5O GSH 32.093
5 1FW1 GSH 33.6538
6 4ZB6 GDS 43.2558
7 4ZB6 GDS 43.2558
Pocket No.: 2; Query (leader) PDB : 4RI6; Ligand: GSH; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4AGS GSH 17.6744
2 4AGS GSH 17.6744
3 4AGS GSH 17.6744
4 3N5O GSH 32.093
5 1FW1 GSH 33.6538
6 4ZBA GDS 39.5349
7 4ZBA GDS 39.5349
8 4ZB6 GDS 43.2558
9 4ZB6 GDS 43.2558
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