Receptor
PDB id Resolution Class Description Source Keywords
3W8S 2.07 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF MONOMERIC NA-GST-3, A GLUTATHIONE S-TRA FROM THE MAJOR HUMAN HOOKWORM PARASITE NECATOR AMERICANUS NECATOR AMERICANUS GST DETOXIFICATION GSH TRANSFERASE
Ref.: STRUCTURE OF MONOMERIC NA-GST-3, A GLUTATHIONE S-TR FROM THE MAJOR HUMAN HOOKWORM PARASITE NECATOR AMER ACTA CRYSTALLOGR.,SECT.F V. 69 839 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:305;
A:304;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GSH A:301;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W8S 2.07 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF MONOMERIC NA-GST-3, A GLUTATHIONE S-TRA FROM THE MAJOR HUMAN HOOKWORM PARASITE NECATOR AMERICANUS NECATOR AMERICANUS GST DETOXIFICATION GSH TRANSFERASE
Ref.: STRUCTURE OF MONOMERIC NA-GST-3, A GLUTATHIONE S-TR FROM THE MAJOR HUMAN HOOKWORM PARASITE NECATOR AMER ACTA CRYSTALLOGR.,SECT.F V. 69 839 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
10 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
11 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
13 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
14 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
16 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
17 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
20 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
21 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
22 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
24 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
25 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
27 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
28 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
30 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
32 6N4E ic50 = 9.9 nM KCD C20 H24 F2 N2 O3 CC(C)(C1CC....
33 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
34 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 6N69 ic50 = 220000 nM KDV C10 H6 N2 c1ccc2c(c1....
38 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 52
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 GTS 0.672727 0.660714
6 GS8 0.672727 0.840909
7 GDS 0.672727 0.837209
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 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
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 GBI 0.486842 0.782609
24 48T 0.481013 0.8
25 L9X 0.480519 0.62069
26 GTD 0.480519 0.6
27 ESG 0.480519 0.62069
28 GIP 0.474359 0.6
29 1R4 0.474359 0.62069
30 GPR 0.468354 0.72
31 GBP 0.468354 0.6
32 GPS 0.468354 0.72
33 GAZ 0.457831 0.679245
34 GVX 0.45679 0.8
35 HFV 0.447761 0.8
36 ASV 0.446154 0.9
37 GNB 0.445783 0.6
38 VB1 0.444444 0.9
39 W05 0.444444 0.923077
40 LZ6 0.436782 0.692308
41 ACV 0.430769 0.878049
42 BCV 0.424242 0.9
43 CDH 0.424242 0.818182
44 2G2 0.42029 0.615385
45 HGA 0.42 0.622222
46 MEQ 0.411765 0.658537
47 M8F 0.411765 0.837209
48 TS4 0.410256 0.804348
49 M9F 0.405797 0.837209
50 ACW 0.4 0.8
51 M2W 0.4 0.8
52 KKA 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W8S; Ligand: GSH; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 3w8s.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3O76 GTB 43.6893
2 3O76 GTB 43.6893
3 2GSR GTS 43.6893
4 2GSR GTS 43.6893
5 1TU7 GSH 46.6019
6 1TU7 GSH 46.6019
Pocket No.: 2; Query (leader) PDB : 3W8S; Ligand: GSH; 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: 3w8s.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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