Receptor
PDB id Resolution Class Description Source Keywords
11GS 2.3 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE COMPLEXED WITH ETHACRYNIC ACID-GLU CONJUGATE (FORM II) HOMO SAPIENS TRANSFERASE ETHACRYNIC ACID
Ref.: THE GLUTATHIONE CONJUGATE OF ETHACRYNIC ACID CAN BI HUMAN PI CLASS GLUTATHIONE TRANSFERASE P1-1 IN TWO MODES. FEBS LETT. V. 419 32 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH EAA A:210;
B:210;
Valid;
Valid;
none;
none;
Ki = 1.5 uM
608.452 n/a Clc1c...
MES A:212;
B:212;
Invalid;
Invalid;
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 (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 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 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 CCCCCCSC[C....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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)N[....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 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 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 CCCCCCSC[C....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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)N[....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 3GSS Ki = 1.5 uM GSH EAA n/a n/a
41 1GSY - 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 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
46 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
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 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 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
12 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 CCCCCCSC[C....
17 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
24 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 11GS Ki = 1.5 uM GSH EAA n/a n/a
27 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
31 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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)N[....
37 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 3GSS Ki = 1.5 uM GSH EAA n/a n/a
41 1GSY - 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 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
46 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 4L5L - 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 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
51 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
55 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
56 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
57 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
58 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
59 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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)N[....
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 CCCCCCSC[C....
72 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
73 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
75 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
76 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH EAA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH EAA 1 1
2 GGL CYW GLY 0.438776 0.655172
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found: 57
This union binding pocket (no: 1) in the query (biounit: 3ie3.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3IE3 GSH 5.113e-22 1
2 2VCX GSH 2.093e-11 0.6771
3 2C4J GSO 1.54e-08 0.55233
4 1XW6 GSH 9.208e-08 0.49919
5 3O76 GTB 4.343e-12 0.47264
6 2C80 GTX 4.869e-06 0.43961
7 1ML6 GBX 2.145e-05 0.4364
8 2VCX D26 1.506e-06 0.43623
9 2DSA GSH 0.0001462 0.41985
10 3ISO GSH 2.391e-06 0.41896
11 1TU7 GSH 4.512e-09 0.41616
12 1DUG GSH 0.000104 0.40364
13 3GST GPR 1.185e-05 0.39682
14 1YDK GTX 8.967e-06 0.38287
15 2GSR GTS 2.127e-10 0.37347
16 2HNL GSH 1.433e-08 0.36962
17 2AAW GTX 1.712e-05 0.36826
18 2ON5 GSH 2.207e-08 0.36409
19 1GSU GTX 6.251e-06 0.35905
20 1PD2 GSH 2.679e-08 0.35679
21 2GSQ GBI 0.04464 0.35413
22 3IK7 BOB 1.17e-05 0.35062
23 3VPQ GSH 0.00111 0.34613
24 1GNW GTX 0.0002573 0.33429
25 2FHE GSH 1.451e-05 0.33369
26 1ZL9 GSH 5.841e-08 0.33303
27 1M0U GSH 1.668e-08 0.33048
28 1U3I GSH 0.003693 0.32986
29 3F6D GTX 0.001438 0.3281
30 3W8S GSH 0.001796 0.32491
31 2IMI GSH 0.001682 0.31994
32 1PN9 GTX 0.001471 0.31693
33 3C8E GSH 0.01777 0.30977
34 1K0D GSH 0.003564 0.30613
35 3N5O GSH 0.01112 0.30602
36 1AXD GGL 0.001018 0.3043
37 2V6K TGG 0.03007 0.304
38 3VWX GSH 0.003768 0.30308
39 4F0B GDS 0.01606 0.30183
40 4CHS GS8 0.01402 0.29843
41 1N2A GTS 0.01399 0.29639
42 4G19 GSH 0.007905 0.29469
43 1GWC GTX 0.00251 0.29333
44 2C3Q GTX 0.01764 0.29231
45 1JLV GSH 0.003683 0.29189
46 3WD6 GSH 0.0003739 0.28931
47 1OYJ GSH 0.01336 0.28874
48 1V2A GTS 0.003864 0.28845
49 2JAC GSH 0.003002 0.28662
50 4TR1 GSH 0.008803 0.28443
51 2WUL GSH 0.01897 0.2775
52 3L4N GSH 0.006996 0.27605
53 2HYV UAP 0.01983 0.27181
54 4CUB GAL 0.04357 0.2687
55 2J5V RGP 0.03647 0.26465
56 2BQP GLC 0.03775 0.26371
57 1OD3 BGC 0.01495 0.25498
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