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Receptor
PDB id Resolution Class Description Source Keywords
1R5A 2.5 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE ANOPHELES CRACENS GLUTATHIONE S-TRANSFERASE GST GLUTATHIONE GSH MOSQUITO DETOXIFICATION XENOBIOTICS
Ref.: IDENTIFICATION, CHARACTERIZATION AND STRUCTURE OF A NEW DELTA CLASS GLUTATHIONE TRANSFERASE ISOENZYME. BIOCHEM.J. V. 388 763 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1001;
A:1002;
A:1003;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
GTS A:1004;
Valid;
none;
submit data
355.322 C10 H17 N3 O9 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R5A 2.5 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE ANOPHELES CRACENS GLUTATHIONE S-TRANSFERASE GST GLUTATHIONE GSH MOSQUITO DETOXIFICATION XENOBIOTICS
Ref.: IDENTIFICATION, CHARACTERIZATION AND STRUCTURE OF A NEW DELTA CLASS GLUTATHIONE TRANSFERASE ISOENZYME. BIOCHEM.J. V. 388 763 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3VWX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4PNF - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4YH2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1V2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
10 1JLV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
14 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 3G7J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 3F6D - GTX C16 H30 N3 O6 S CCCCCCSC[C....
17 3F63 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 5ZWP - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTS; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 GTS 1 1
2 GSH 0.672727 0.660714
3 GDS 0.627119 0.661017
4 GS8 0.627119 0.785714
5 GSF 0.616667 0.910714
6 GSM 0.616667 0.6
7 AHE 0.606557 0.610169
8 HGD 0.596774 0.661017
9 TGG 0.575758 0.637931
10 GSB 0.541667 0.6
11 HGS 0.516129 0.684211
12 HCG 0.507937 0.649123
13 3GC 0.482143 0.607143
14 GVX 0.46988 0.612903
15 TS5 0.441558 0.606557
16 GCG 0.44 0.622951
17 TS4 0.425 0.645161
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R5A; Ligand: GTS; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 1r5a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ON5 GSH None
2 5KQA GSH None
3 43CA NPO None
4 3ISO GSH 1.37615
5 2WCI GSH 1.48148
6 6ECT SAM 2.29358
7 6C8T EQJ 2.75229
8 6C92 EQJ 2.75229
9 3RC1 NAP 2.85714
10 3W8S GSH 2.91262
11 5J3R GSH 3.44828
12 5H5L GSH 3.9604
13 4G19 GSH 5.04587
14 2X3F APC 5.04587
15 5GZZ GSH 5.50459
16 1KRP DT DT PST 5.50459
17 3L4N GSH 5.51181
18 4TR1 GSH 6.52174
19 1PD2 GSH 6.53266
20 3N5O GSH 6.88073
21 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 7.89474
22 3WD6 GSH 8.25688
23 6HTO MET 8.25688
24 6HTO 5AD 8.25688
25 1KOL NAD 10.0917
26 5YWX 93C 10.6061
27 5YWX GSH 10.6061
28 2JAC GSH 12.7273
29 6GCB GSH 13.3028
30 2WUL GSH 13.5593
31 4AGS GSH 15.1376
32 5FHI GSH 16.9725
33 4ZB8 GDS 19.2661
34 4G10 GSH 20.1835
35 1K0D GSH 22.4771
36 3RHC GSH 23.8938
37 4XT0 GSH 24.3119
38 2YCD GTB 27.0642
39 4F0B GDS 31.1927
40 6F68 GSH 31.1927
41 6F68 4EU 31.1927
42 5UUO GSH 32.1101
43 5F06 GSH 32.8704
44 3C8E GSH 35.7798
45 5F05 GSH 35.8491
46 5ECP GSH 36.6972
47 2V6K TGG 36.9159
48 4ZBA GDS 37.156
49 3GX0 GDS 40
50 4ZB6 GDS 40.367
Pocket No.: 2; Query (leader) PDB : 1R5A; Ligand: GTS; 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: 1r5a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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