Receptor
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GBI A:203;
A:204;
Valid;
Valid;
none;
none;
submit data
523.343 C17 H22 I N3 O6 S c1cc(...
SO4 A:300;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GSQ 2.2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE FROM SQUID DIGESTIVE GLAND COMPLEX (3-IODOBENZYL)GLUTATHIONE OMMASTREPHES SLOANI SQUID DIGESTIVE GLAND SIGMA CLASS TRANSFERASE
Ref.: LOCATION OF A POTENTIAL TRANSPORT BINDING SITE IN A CLASS GLUTATHIONE TRANSFERASE BY X-RAY CRYSTALLOGRA PROC.NATL.ACAD.SCI.USA V. 93 8208 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
10 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
11 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
13 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
14 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
16 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
17 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
20 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
21 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
22 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
24 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
25 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
27 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
28 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
30 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
32 6N4E ic50 = 9.9 nM KCD C20 H24 F2 N2 O3 CC(C)(C1CC....
33 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
34 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 6N69 ic50 = 220000 nM KDV C10 H6 N2 c1ccc2c(c1....
38 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBI; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 GBI 1 1
2 GSB 0.714286 0.888889
3 GTB 0.650602 0.683333
4 AHE 0.586667 0.787234
5 GDS 0.581081 0.705882
6 GSM 0.573333 0.770833
7 GSO 0.564706 0.869565
8 GS8 0.56 0.679245
9 HGD 0.538462 0.705882
10 0HG 0.528736 0.93617
11 GVX 0.521277 0.78
12 48T 0.510638 0.816327
13 TGG 0.506024 0.75
14 1R4 0.505376 0.672131
15 GIP 0.505376 0.733333
16 0HH 0.5 0.698113
17 GDN 0.489362 0.606061
18 GSH 0.486842 0.782609
19 LZ6 0.485149 0.777778
20 GBP 0.484211 0.704918
21 GPR 0.484211 0.740741
22 GPS 0.484211 0.740741
23 VWW 0.483516 0.808511
24 ABY 0.477778 0.788462
25 GSF 0.475 0.6
26 GNB 0.464646 0.625
27 BWS 0.435897 0.723404
28 BOB 0.428571 0.642857
29 GBX 0.426087 0.714286
30 TS4 0.40625 0.685185
31 GAZ 0.403846 0.701754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GSQ; Ligand: GBI; 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: 2gsq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GSQ; Ligand: GBI; 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: 2gsq.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GSQ; Ligand: GBI; 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: 2gsq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GSQ; Ligand: GBI; 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: 2gsq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback