Receptor
PDB id Resolution Class Description Source Keywords
2C80 2.3 Å EC: 2.5.1.18 STRUCTURE OF SH28GST IN COMPLEX WITH S-HEXYL GLUTATHIONE SCHISTOSOMA HAEMATOBIUM SIGMA CLASS GST DETOXIFICATION GLUTATHIONE PROSTAGLANDIN D2 SYNTHASE INHIBITOR TRANSFERASE ANTIGEN
Ref.: PROBING THE MECHANISM OF GSH ACTIVATION IN SCHISTOSOMA HAEMATOBIUM GLUTATHIONE-S-TRANSFERASE BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY. J.MOL.BIOL. V. 360 678 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTX A:1212;
B:1213;
Valid;
Valid;
none;
none;
Kd = 4.7 uM
392.491 C16 H30 N3 O6 S CCCCC...
PG4 B:1212;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C80 2.3 Å EC: 2.5.1.18 STRUCTURE OF SH28GST IN COMPLEX WITH S-HEXYL GLUTATHIONE SCHISTOSOMA HAEMATOBIUM SIGMA CLASS GST DETOXIFICATION GLUTATHIONE PROSTAGLANDIN D2 SYNTHASE INHIBITOR TRANSFERASE ANTIGEN
Ref.: PROBING THE MECHANISM OF GSH ACTIVATION IN SCHISTOSOMA HAEMATOBIUM GLUTATHIONE-S-TRANSFERASE BY SITE-DIRECTED MUTAGENESIS AND X-RAY CRYSTALLOGRAPHY. J.MOL.BIOL. V. 360 678 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
20 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 2VCT - ASD C19 H26 O2 C[C@]12CCC....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
27 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTX; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 GTX 1 1
2 0HH 0.732394 0.978261
3 0HG 0.56962 0.703704
4 GSM 0.493151 0.829787
5 AHE 0.486486 0.770833
6 GS8 0.459459 0.666667
7 GDS 0.459459 0.76
8 HGD 0.441558 0.72549
9 BOB 0.43956 0.897959
10 TGG 0.432099 0.770833
11 GSB 0.430233 0.755102
12 GSO 0.425287 0.74
13 ABY 0.425287 0.709091
14 48T 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C80; Ligand: GTX; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 2c80.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TR1 GSH 0.04804 0.40429 2.17391
2 2YCD GTB 0.00115 0.4748 2.36967
3 5F05 GSH 0.005113 0.44684 2.8436
4 4UCI GTP 0.02887 0.40124 3.31754
5 2JAC GSH 0.003033 0.47036 4.54545
6 2GUE NAG 0.02522 0.43172 5.7377
7 5KQA GSH 0.0006086 0.51007 9.09091
8 4PNG GSF 0.004482 0.45457 9.47867
9 3C8E GSH 0.01876 0.41405 9.47867
10 5ECP GSH 0.02111 0.41146 10.3139
11 4F0B GDS 0.01103 0.40547 12.3223
12 4G19 GSH 0.03162 0.40259 15.1659
13 4AGS GSH 0.00808 0.44592 19.9052
14 3ISO GSH 0.00005529 0.56689 23.6967
15 3L4N GSH 0.002241 0.47827 25.1968
16 5F06 GSH 0.01423 0.42402 26.0664
17 4ZBA GDS 0.005366 0.40242 28.91
18 4ZB6 GDS 0.001369 0.44192 36.019
19 3WYW GSH 0.0006298 0.50552 37.9147
20 3WD6 GSH 0.001665 0.48505 39.8104
21 2VCX D26 0.00002147 0.40659 41.206
22 2VCX GSH 0.00002147 0.40659 41.206
23 5GZZ GSH 0.004028 0.45688 42.2018
24 3W8S GSH 0.00000006333 0.40657 48.5437
25 5H5L GSH 0.0000006943 0.64456 50
Pocket No.: 2; Query (leader) PDB : 2C80; Ligand: GTX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2c80.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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