Receptor
PDB id Resolution Class Description Source Keywords
1PKW 2 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE TRANSFERASE (GST) A1- COMPLEX WITH GLUTATHIONE HOMO SAPIENS DIMER ALPHA-BETA-DOMAIN ALPHA-HELICAL-DOMAIN TRANSFERASE
Ref.: NEW CRYSTAL STRUCTURES OF HUMAN GLUTATHIONE TRANSFE SHED LIGHT ON GLUTATHIONE BINDING AND THE CONFORMAT THE C-TERMINAL HELIX. ACTA CRYSTALLOGR.,SECT.D V. 62 197 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:654;
B:655;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
HED A:657;
B:659;
Invalid;
Invalid;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
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: GSH; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
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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