Receptor
PDB id Resolution Class Description Source Keywords
6ATR 1.29 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HGSTA1-1 COMPLEXED WITH TWO GSH ANALOGU SUBUNIT HOMO SAPIENS GLUTATHIONE S-TRANSFERASE GLUTATHIONE TRANSFERASE TRANSFER
Ref.: HGSTA1 APO STRUCTURE AND DYNAMIC C-TERMINUS HELIX TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:309;
A:304;
A:307;
B:305;
B:303;
B:306;
A:311;
B:307;
B:304;
A:310;
A:306;
A:303;
A:308;
A:305;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
BWS A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
275.258 C10 H17 N3 O6 C[C@@...
GSN B:302;
A:302;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 1.955;
none;
 submit data
334.306 C10 H14 N4 O7 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YDK 1.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE I219A MUTANT OF HUMAN GLUTATHIONE T A1-1 WITH S-HEXYLGLUTATHIONE HOMO SAPIENS GLUTATHIONE TRANSFERASE S-HEXYLGLUTATHIONE TRANSFERASE
Ref.: TERTIARY INTERACTIONS STABILISE THE C-TERMINAL REGI HUMAN GLUTATHIONE TRANSFERASE A1-1: A CRYSTALLOGRAP CALORIMETRIC STUDY. J.MOL.BIOL. V. 349 825 2005
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
18 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
19 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
20 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
21 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
22 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 2VCT - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
4 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
8 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
21 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
22 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
23 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
24 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
25 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 2VCT - ASD C19 H26 O2 C[C@]12CCC....
29 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
30 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
31 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
33 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
34 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
9 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
10 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
11 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
13 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
14 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 2VCT - ASD C19 H26 O2 C[C@]12CCC....
17 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
18 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
20 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
21 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BWS; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 BWS 1 1
2 GSH 0.581818 0.871795
3 GSM 0.559322 0.853659
4 GDS 0.542373 0.772727
5 GS8 0.542373 0.73913
6 GSF 0.533333 0.641509
7 AHE 0.52459 0.829268
8 HGD 0.516129 0.772727
9 TGG 0.477612 0.829268
10 HGS 0.459016 0.809524
11 KSN 0.454545 0.763158
12 GSB 0.452055 0.809524
13 0HH 0.452055 0.8
14 HCG 0.451613 0.85
15 MEQ 0.44898 0.763158
16 3GC 0.444444 0.794872
17 GBI 0.435897 0.723404
18 HGA 0.428571 0.636364
19 GSO 0.426667 0.790698
20 ESG 0.4125 0.631579
21 L9X 0.4125 0.631579
22 BOB 0.407407 0.765957
23 P9H 0.4 0.790698
Ligand no: 2; Ligand: GSN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 GSN 1 1
2 GSH GSH 0.523077 0.764706
3 GDS 0.449275 0.730769
4 GGL CYW GLY 0.445946 0.666667
5 GS8 0.428571 0.703704
6 GSM 0.422535 0.660377
7 AHE 0.416667 0.673077
8 HGD 0.410959 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: BWS; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GSN 0.8915
Ligand no: 2; Ligand: GSN; Similar ligands found: 3
No: Ligand Similarity coefficient
1 GSH 0.9495
2 GTS 0.9409
3 BWS 0.8915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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