Receptor
PDB id Resolution Class Description Source Keywords
1AQV 1.94 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTA HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX CLASS PI
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
0HG A:2201;
B:2101;
Valid;
Valid;
none;
none;
submit data
477.35 C17 H23 Br N3 O6 S c1cc(...
MES A:2300;
B:2400;
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 (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 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 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
44 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
45 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
47 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 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 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 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
44 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
45 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
47 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
51 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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
Ligand no: 1; Ligand: 0HG; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 0HG 1 1
2 GSB 0.607595 0.869565
3 ABY 0.580247 0.773585
4 GTB 0.571429 0.7
5 GTX 0.56962 0.703704
6 GBI 0.528736 0.93617
7 GBP 0.462366 0.721311
8 AHE 0.461538 0.770833
9 GSO 0.438202 0.851064
10 GS8 0.435897 0.666667
11 GDS 0.435897 0.692308
12 GSM 0.43038 0.755102
13 0HH 0.426966 0.685185
14 HGD 0.419753 0.692308
15 TGG 0.411765 0.734694
16 1R4 0.40625 0.688525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IE3; Ligand: N11; Similar sites found: 16
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) Sequence Similarity
1 5KQA GSH 0.0002114 0.52331 None
2 3L4N GSH 0.0003118 0.51624 None
3 4F8L AES 0.003234 0.47442 None
4 2J5V RGP 0.01942 0.41944 3.82775
5 3DGY 2GP 0.03925 0.40315 5.15464
6 4DFU QUE 0.0157 0.41878 10.5263
7 4ZB6 GDS 0.0004213 0.41611 14.3541
8 4ZBA GDS 0.0009006 0.42465 15.311
9 4F0B GDS 0.000295 0.46589 32.0574
10 5F06 GSH 0.0009093 0.47672 33.4928
11 3W8S GSH 0.0002184 0.43321 43.6893
12 5H5L GSH 0.0000001143 0.47777 44.0594
13 2VCX GSH 0.000001087 0.57212 45.2261
14 2VCX D26 0.000001087 0.57212 45.2261
15 2ON5 GSH 0.00000000219 0.78406 47.0874
16 1PD2 GSH 0.00000000585 0.45787 48.2412
Pocket No.: 2; Query (leader) PDB : 3IE3; Ligand: GSH; Similar sites found: 18
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) Sequence Similarity
1 5KQA GSH 0.0002114 0.52331 None
2 3L4N GSH 0.0003118 0.51624 None
3 4F8L AES 0.003234 0.47442 None
4 3GX0 GDS 0.0006277 0.45582 3.34928
5 2J5V RGP 0.01942 0.41944 3.82775
6 3DGY 2GP 0.03925 0.40315 5.15464
7 4TR1 GSH 0.005608 0.44844 5.43478
8 4DFU QUE 0.0157 0.41878 10.5263
9 4ZB6 GDS 0.0004213 0.41611 14.3541
10 4ZBA GDS 0.0009006 0.42465 15.311
11 4F0B GDS 0.000295 0.46589 32.0574
12 5F06 GSH 0.0009093 0.47672 33.4928
13 3W8S GSH 0.0000000008796 0.48241 43.6893
14 5H5L GSH 0.0000001143 0.47777 44.0594
15 2VCX GSH 0.000001087 0.57212 45.2261
16 2VCX D26 0.000001087 0.57212 45.2261
17 2ON5 GSH 0.00000000219 0.78406 47.0874
18 1PD2 GSH 0.00000000585 0.45787 48.2412
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) Sequence Similarity
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) Sequence Similarity
Feedback