Receptor
PDB id Resolution Class Description Source Keywords
13GS 1.9 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE COMPLEXED WITH SULFASALAZINE HOMO SAPIENS COMPLEX (TRANSFERASE-SULFASALAZINE) TRANSFERASE-TRANSFERASEINHIBITOR COMPLEX
Ref.: THE LIGANDIN (NON-SUBSTRATE) BINDING SITE OF HUMAN GLUTATHIONE TRANSFERASE IS LOCATED IN THE ELECTROPH BINDING SITE (H-SITE). J.MOL.BIOL. V. 291 913 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:210;
B:210;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
MES A:212;
A:213;
B:212;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
SAS A:211;
B:211;
Valid;
Valid;
none;
none;
Ki = 24 uM
398.393 C18 H14 N4 O5 S c1ccn...
View in 3D viewer
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 (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 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 5J41 Ki = 199 uM 3LF GSH n/a n/a
43 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (49)
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 5J41 Ki = 199 uM 3LF GSH n/a n/a
43 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
46 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
47 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
48 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (78)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
19 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 3GSS Ki = 1.5 uM GSH EAA n/a n/a
22 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
25 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
28 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
30 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
31 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 5J41 Ki = 199 uM 3LF GSH n/a n/a
36 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
38 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
40 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
42 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
51 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
52 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
53 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
54 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
55 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
56 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
57 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
58 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
59 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
60 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
62 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
63 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
64 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
65 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
66 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
67 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
68 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
69 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
71 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
73 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
75 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
77 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
78 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 52
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 GTS 0.672727 0.660714
6 GS8 0.672727 0.840909
7 GDS 0.672727 0.837209
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 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
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 GBI 0.486842 0.782609
24 48T 0.481013 0.8
25 L9X 0.480519 0.62069
26 GTD 0.480519 0.6
27 ESG 0.480519 0.62069
28 GIP 0.474359 0.6
29 1R4 0.474359 0.62069
30 GPR 0.468354 0.72
31 GBP 0.468354 0.6
32 GPS 0.468354 0.72
33 GAZ 0.457831 0.679245
34 GVX 0.45679 0.8
35 HFV 0.447761 0.8
36 ASV 0.446154 0.9
37 GNB 0.445783 0.6
38 VB1 0.444444 0.9
39 W05 0.444444 0.923077
40 LZ6 0.436782 0.692308
41 ACV 0.430769 0.878049
42 BCV 0.424242 0.9
43 CDH 0.424242 0.818182
44 2G2 0.42029 0.615385
45 HGA 0.42 0.622222
46 MEQ 0.411765 0.658537
47 M8F 0.411765 0.837209
48 TS4 0.410256 0.804348
49 M9F 0.405797 0.837209
50 ACW 0.4 0.8
51 M2W 0.4 0.8
52 KKA 0.4 0.894737
Ligand no: 2; Ligand: SAS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 SAS 1 1
2 435 0.591549 0.907692
3 NUD 0.518519 0.895522
4 NUE 0.5 0.882353
5 SFY 0.462687 0.75
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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