Receptor
PDB id Resolution Class Description Source Keywords
6GST 2.2 Å EC: 2.5.1.18 FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE RATTUS RATTUS GLUTATHIONE TRANSFERASE ISOENZYME 3-3 TRANSFERASE
Ref.: FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECT ACTIVE SITE OF A CLASS MU GLUTHATHIONE TRANSFERASE. BIOCHEMISTRY V. 35 4753 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:218;
B:218;
 Valid;
Valid;
 none;
none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GST 1.9 Å EC: 2.5.1.18 STRUCTURE OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUT TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS C OMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-H10 -DIHYDROPHENANTHRENE RATTUS RATTUS GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF THE XENOBIOTIC SUBSTRATE SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHR BIOCHEMISTRY
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
3 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
4 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
6 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
7 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
9 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
11 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
12 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
13 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
2 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
7 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
8 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
11 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
12 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
13 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
14 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
15 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
16 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
17 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
18 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
19 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
20 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
22 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
20 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
21 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
22 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
23 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 3GSS Ki = 1.5 uM GSH EAA n/a n/a
26 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
27 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
29 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
30 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
32 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
34 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
35 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6LLX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 5J41 Ki = 199 uM 3LF GSH n/a n/a
41 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
43 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
44 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
45 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
47 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
51 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
55 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
56 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
57 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
60 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
61 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
62 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
63 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
64 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
65 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
66 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
67 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
68 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
69 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
71 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
73 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
74 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
75 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
77 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
78 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
79 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
80 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
81 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
82 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
83 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 : 3GST; Ligand: GPR; 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: 3gst.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GST; Ligand: GPR; 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: 3gst.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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