-->
Receptor
PDB id Resolution Class Description Source Keywords
4HJ2 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE ANALYSIS OF GSTA1-1 IN COMPLEX WITH CHLORA HOMO SAPIENS ALPHA-BETA TRANSFERASE
Ref.: THE INTERACTION OF THE CHEMOTHERAPEUTIC DRUG CHLORA WITH HUMAN GLUTATHIONE TRANSFERASE A1-1: KINETIC AN STRUCTURAL ANALYSIS. PLOS ONE V. 8 56337 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LZ6 B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
575.075 C24 H35 Cl N4 O8 S c1cc(...
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 (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 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 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
11 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
17 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
18 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
19 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
20 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
21 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 2VCT - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
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 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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....
26 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
27 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
28 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
30 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
31 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
32 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
7 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
8 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
9 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
10 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 2VCT - ASD C19 H26 O2 C[C@]12CCC....
14 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LZ6; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 LZ6 1 1
2 AHE 0.523256 0.698113
3 GSO 0.510417 0.769231
4 GSB 0.5 0.784314
5 0HH 0.5 0.714286
6 GIP 0.490196 0.692308
7 GBI 0.485149 0.777778
8 GS8 0.482759 0.610169
9 GDS 0.482759 0.690909
10 GSM 0.477273 0.685185
11 GTB 0.475248 0.725806
12 HGD 0.466667 0.660714
13 GBP 0.457143 0.692308
14 GVX 0.448598 0.727273
15 1R4 0.447619 0.714286
16 TGG 0.442105 0.698113
17 48T 0.439252 0.727273
18 CBL 0.439024 0.686275
19 GSH 0.436782 0.692308
20 GDN 0.433962 0.647059
21 GPR 0.416667 0.666667
22 GPS 0.416667 0.666667
23 GNB 0.414414 0.666667
24 BOB 0.407407 0.661017
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: 52
This union binding pocket(no: 1) in the query (biounit: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYF 73B None
2 2WCI GSH None
3 2WUL GSH None
4 3AQA BYH None
5 3RHC GSH None
6 2YDW WSH None
7 3BPX SAL 2.02703
8 4O08 PO6 2.25225
9 5J3R GSH 2.95567
10 5E70 RCD 3.15315
11 1JTU LYB 3.15315
12 1KZI THG 3.15315
13 4AGS GSH 3.18471
14 2YCD GTB 4.05405
15 5UUO GSH 4.05405
16 4G10 GSH 4.5045
17 3L4N GSH 4.72441
18 3ZDS HMQ 4.95496
19 1XXR MAN 4.96894
20 4G19 GSH 5.40541
21 3C8E GSH 6.30631
22 1KYZ FER 6.30631
23 6C0B MLI 7.05128
24 6C0B PAM 7.05128
25 6F68 4EU 9.00901
26 6F68 GSH 9.00901
27 5VOM 9GY 9.39597
28 1HFE CYS 10.3604
29 5F05 GSH 10.3774
30 5KQA GSH 10.6061
31 4TR1 GSH 10.8696
32 3GX0 GDS 11.6279
33 1K0D GSH 11.7117
34 5ECP GSH 11.7117
35 4ZB6 GDS 12.6126
36 4F0B GDS 12.6126
37 2JAC GSH 12.7273
38 4BJX 73B 13.0719
39 3WYW GSH 13.4259
40 4XT0 GSH 13.5135
41 3N5O GSH 14.8649
42 4CFS HQD 14.8649
43 4RJD TFP 16.6667
44 5FHI GSH 24.7748
45 3WD6 GSH 27.9279
46 4PNG GSF 30.6306
47 5F06 GSH 34.7222
48 3ISO GSH 42.6605
49 5GZZ GSH 45.4128
50 5H5L GSH 49.0099
51 3W8S GSH 49.0291
52 1PD2 GSH 49.7487
53 2ON5 GSH 50
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2F7A BEZ 1.8018
2 3FXU TSU 2.7027
3 5V4R MGT 6.17284
4 5A7C 5D4 6.19469
5 6GCB GSH 14.4144
6 4ZBA GDS 31.5315
APoc FAQ
Feedback