Receptor
PDB id Resolution Class Description Source Keywords
1GSQ 2.4 Å EC: 2.5.1.18 THREE-DIMENSIONAL STRUCTURE, CATALYTIC PROPERTIES AND EVOLUT SIGMA CLASS GLUTATHIONE TRANSFERASE FROM SQUID, A PROGENITOL ENS-CRYSTALLINS OF CEPHALOPODS OMMASTREPHES SLOANI PACIFICUS GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: THREE-DIMENSIONAL STRUCTURE, CATALYTIC PROPERTIES, EVOLUTION OF A SIGMA CLASS GLUTATHIONE TRANSFERASE SQUID, A PROGENITOR OF THE LENS S-CRYSTALLINS OF CEPHALOPODS. BIOCHEMISTRY V. 34 5317 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDN A:203;
 Valid;
 none;
 submit data
473.415 C16 H19 N5 O10 S c1cc(...
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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 60 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 (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 = 0.012 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 6W8H ic50 = 9.4 nM TJG C21 H27 N3 O2 CC(C)(C1CC....
23 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
25 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 6W58 ic50 = 3.9 nM SWS C21 H28 N4 O2 CC(C)(C1CC....
28 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
29 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
30 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
32 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
34 6N4E ic50 = 9.9 nM KCD C20 H24 F2 N2 O3 CC(C)(C1CC....
35 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
36 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
37 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6N69 ic50 = 220000 nM KDV C10 H6 N2 c1ccc2c(c1....
40 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GDN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GDN 1 1
2 GTB 0.616279 0.887097
3 1R4 0.595506 0.873016
4 GNB 0.56383 0.875
5 GTD 0.549451 0.875
6 GSB 0.505618 0.629032
7 GSO 0.5 0.619048
8 GVX 0.494845 0.615385
9 GIP 0.494737 0.714286
10 TGG 0.494118 0.612903
11 GBP 0.489583 0.714286
12 GBI 0.489362 0.606061
13 P9H 0.489362 0.645161
14 GPR 0.474227 0.666667
15 GPS 0.474227 0.666667
16 BYG 0.440678 0.734177
17 LZ6 0.433962 0.647059
18 GAZ 0.409524 0.614286
Similar Ligands (3D)
Ligand no: 1; Ligand: GDN; Similar ligands found: 0
No: Ligand Similarity coefficient
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
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