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 313 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 (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 = 0.012 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 6W8H ic50 = 9.4 nM TJG C21 H27 N3 O2 CC(C)(C1CC....
23 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
25 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 6W58 ic50 = 3.9 nM SWS C21 H28 N4 O2 CC(C)(C1CC....
28 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
29 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
30 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
32 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
34 6N4E ic50 = 9.9 nM KCD C20 H24 F2 N2 O3 CC(C)(C1CC....
35 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
36 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
37 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6N69 ic50 = 220000 nM KDV C10 H6 N2 c1ccc2c(c1....
40 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 : 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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