Receptor
PDB id Resolution Class Description Source Keywords
1AQX 2 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPL HOMO SAPIENS TRANSFERASE GLUTATHIONE S-TRANSFERASE CLASS PI TRANSITIONTRANSFERASE-SUBSTRATE COMPLEX
Ref.: STRUCTURES OF CLASS PI GLUTATHIONE S-TRANSFERASE FR PLACENTA IN COMPLEX WITH SUBSTRATE, TRANSITION-STAT ANALOGUE AND INHIBITOR. STRUCTURE V. 5 1287 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTD A:2101;
B:2201;
C:2301;
D:2401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
520.428 C16 H20 N6 O12 S C1=C(...
MES A:2500;
B:2600;
C:2700;
D:2800;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IE3 1.8 Å EC: 2.5.1.18 STRUCTURAL BASIS FOR THE BINDING OF THE ANTI-CANCER COMPOUND NITRO-2,1,3-BENZOXADIAZOL-4-YLTHIO)HEXANOL (NBDHEX) TO HUMAG LUTATHIONE S-TRANSFERASES HOMO SAPIENS DETOXIFICATION MULTIDRUG RESISTANCE CANCER TREATMENT PHOSPHOPROTEIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE BINDING OF THE ANTICANCER 6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLTHIO)HEXANOL TO GLUTATHIONE S-TRANSFERASES CANCER RES. V. 69 8025 2009
Members (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 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 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
37 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
38 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 6LLX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 5J41 Ki = 199 uM 3LF GSH n/a n/a
44 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 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 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
37 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
38 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 6LLX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 5J41 Ki = 199 uM 3LF GSH n/a n/a
44 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
47 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
48 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
49 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
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: GTD; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GTD 1 1
2 GTB 0.568182 0.825397
3 GDS 0.552632 0.603175
4 GDN 0.549451 0.875
5 1R4 0.532609 0.8125
6 HGD 0.531646 0.603175
7 GPS 0.526882 0.61194
8 GPR 0.526882 0.61194
9 GSB 0.511364 0.622951
10 GSO 0.505618 0.612903
11 GNB 0.505155 0.815385
12 TGG 0.5 0.633333
13 GSH 0.480519 0.6
14 P9H 0.478723 0.639344
15 GIP 0.46875 0.661972
16 GBP 0.463918 0.661972
17 GVX 0.454545 0.609375
18 BYG 0.408333 0.753247
Similar Ligands (3D)
Ligand no: 1; Ligand: GTD; 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 : 3IE3; Ligand: N11; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3ie3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
Pocket No.: 2; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3ie3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
Pocket No.: 3; Query (leader) PDB : 3IE3; Ligand: N11; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3ie3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
Pocket No.: 4; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 3ie3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 47.5248
2 6N69 GSH 47.5248
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