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...
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 (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 11GS Ki = 1.5 uM GSH EAA n/a n/a
3 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
4 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
15 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
20 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
23 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH EAA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH EAA 1 1
2 3LF GSH 0.445455 0.761905
3 GGL CYW GLY 0.428571 0.661017
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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