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 (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 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 CCCCCCSCC(....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)NC....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)NC....
7 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
13 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
14 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
15 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
16 9GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
20 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
21 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
22 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
23 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
29 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
30 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSCC(....
34 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
35 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
36 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
40 3GSS Ki = 1.5 uM GSH EAA n/a n/a
70% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 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 CCCCCCSCC(....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)NC....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)NC....
7 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
13 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
14 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
15 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
16 9GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
20 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
21 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
22 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
23 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
29 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
30 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSCC(....
34 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
35 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
36 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
40 3GSS Ki = 1.5 uM GSH EAA n/a n/a
41 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)NC....
42 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
43 2GLR - GTX C16 H30 N3 O6 S CCCCCCSCC(....
44 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)NC....
46 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)NC....
50% Homology Family (76)
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 CCCCCCSCC(....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)NC....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)NC....
7 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
13 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
14 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
15 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
16 9GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
20 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
21 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
22 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
23 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
29 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
30 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSCC(....
34 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
35 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
36 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)NC....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
40 3GSS Ki = 1.5 uM GSH EAA n/a n/a
41 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)NC....
42 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
43 2GLR - GTX C16 H30 N3 O6 S CCCCCCSCC(....
44 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)NC....
46 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)NC....
47 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)NC....
48 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)NC....
49 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)NC....
50 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
51 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSCC(....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)NC....
53 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)NC....
54 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)NC....
55 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)NC....
56 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)NC....
57 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
58 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
59 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)NC....
60 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
62 6GST - GSH C10 H17 N3 O6 S C(CC(=O)NC....
63 3FYG - GPR 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 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
67 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
68 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
69 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
71 1GSU - GTX C16 H30 N3 O6 S CCCCCCSCC(....
72 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
73 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)NC....
74 2AB6 - GSM C11 H19 N3 O6 S CSCC(C(=O)....
75 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
76 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 47
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 L9X 0.480519 0.62069
25 GTD 0.480519 0.6
26 GIP 0.474359 0.6
27 1R4 0.474359 0.62069
28 GPR 0.468354 0.72
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 HFV 0.447761 0.8
32 ASV 0.446154 0.9
33 GNB 0.445783 0.6
34 W05 0.444444 0.923077
35 VB1 0.444444 0.9
36 LZ6 0.436782 0.692308
37 ACV 0.430769 0.878049
38 BCV 0.424242 0.9
39 CDH 0.424242 0.818182
40 HGA 0.42 0.622222
41 MEQ 0.411765 0.658537
42 M8F 0.411765 0.837209
43 TS4 0.410256 0.804348
44 M9F 0.405797 0.837209
45 ACW 0.4 0.8
46 KKA 0.4 0.894737
47 M2W 0.4 0.8
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: 19
This union binding pocket(no: 1) in the query (biounit: 3ie3.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2ON5 GSH 0.00000000219 0.78406
2 2ON5 GSH 0.000000002263 0.78331
3 2ON5 GSH 0.00000000555 0.76281
4 2ON5 GSH 0.000000007175 0.75694
5 3L4N GSH 0.0003118 0.51624
6 3W8S GSH 0.0000000008796 0.48241
7 4F8L AES 0.003234 0.47442
8 4TR1 GSH 0.001698 0.47354
9 4F0B GDS 0.000295 0.46589
10 1PD2 GSH 0.00000000585 0.45787
11 3GX0 GDS 0.0006277 0.45582
12 4TR1 GSH 0.005608 0.44844
13 2VCX GSH 0.00000124 0.42127
14 2VCX D26 0.00000124 0.42127
15 2J5V RGP 0.01942 0.41944
16 4DFU QUE 0.0157 0.41878
17 2VCX D26 0.0000009578 0.4088
18 2VCX GSH 0.0000009578 0.4088
19 3DGY 2GP 0.03925 0.40315
Pocket No.: 2; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 3ie3.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2ON5 GSH 0.00000000219 0.78406
2 2ON5 GSH 0.000000002263 0.78331
3 2ON5 GSH 0.00000000555 0.76281
4 2ON5 GSH 0.000000007175 0.75694
5 3L4N GSH 0.0003118 0.51624
6 3W8S GSH 0.0000000008796 0.48241
7 4F8L AES 0.003234 0.47442
8 4TR1 GSH 0.001698 0.47354
9 4F0B GDS 0.000295 0.46589
10 1PD2 GSH 0.00000000585 0.45787
11 3GX0 GDS 0.0006277 0.45582
12 4TR1 GSH 0.005608 0.44844
13 2VCX GSH 0.00000124 0.42127
14 2VCX D26 0.00000124 0.42127
15 2J5V RGP 0.01942 0.41944
16 4DFU QUE 0.0157 0.41878
17 2VCX D26 0.0000009578 0.4088
18 2VCX GSH 0.0000009578 0.4088
19 3DGY 2GP 0.03925 0.40315
Pocket No.: 3; Query (leader) PDB : 3IE3; Ligand: N11; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ie3.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 4; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ie3.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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