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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 269 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 (36)
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 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
33 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
34 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
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: 74
This union binding pocket(no: 1) in the query (biounit: 3w8s.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2WUL GSH None
2 4TR1 GSH 2.17391
3 1R4W GSH 2.42718
4 1R5A GTS 2.91262
5 6CI9 NAP 2.91262
6 5KQA GSH 3.0303
7 4USS GSH 5.33981
8 6EP7 GSH 6.79612
9 1OYJ GSH 7.76699
10 1LOR BMP 7.76699
11 5U5N NAD 7.76699
12 3L4N GSH 7.87402
13 2IMF TOM 7.88177
14 2IMF GSH 7.88177
15 5ECS GSH 8.96861
16 5ECP GSH 8.96861
17 2C3Q GTX 9.2233
18 5J3R GSH 9.85222
19 2WCI GSH 11.1111
20 2VO4 GTB 11.165
21 1K0D GSH 11.165
22 3GX0 GDS 12.1359
23 5G5F GSH 12.1359
24 6F70 GSH 13.5922
25 4AGS GSH 15.534
26 3RHC GSH 20.354
27 1FW1 GSH 23.301
28 2DSA HPX 25.6158
29 2DSA GSH 25.6158
30 5LOL GSH 25.7282
31 2JAC GSH 26.3636
32 4RI6 GSH 26.699
33 3F6D GTX 27.6699
34 1GWC GTX 27.8261
35 1JLV GSH 28.6408
36 6F05 GTS 28.6408
37 4PNG GSF 29.1262
38 1V2A GTS 30.0971
39 4YH2 GSH 30.0971
40 2PVQ GSH 30.3483
41 1N2A GTS 30.8458
42 2IMI GSH 31.068
43 4ZBA GDS 32.0388
44 2V6K TGG 33.9806
45 5ZWP GSH 34.466
46 3VWX GSH 34.466
47 1GSU GTX 34.466
48 4ZB6 GDS 34.466
49 1DUG GSH 35.8974
50 3IBH GSH 37.3786
51 1PN9 GTX 37.8641
52 3GST GPR 38.3495
53 4IS0 1R4 38.3495
54 1XW6 GSH 38.3495
55 4IS0 GDS 38.3495
56 5GZZ GSH 38.5321
57 1B4P GPS 38.835
58 4XT0 GSH 38.835
59 4WR4 GSH 39.8058
60 5A4W QCT 40.7767
61 1AXD GGL CYW GLY 40.7767
62 2C4J GSO 40.7767
63 5AN1 GSH 41.7476
64 2FHE GSH 42.233
65 4ZB8 GDS 43.2039
66 3O76 GTB 43.6893
67 2GSR GTS 43.6893
68 3IE3 GSH 43.6893
69 3IE3 N11 43.6893
70 1TU7 GSH 46.6019
71 1ML6 GBX 47.0874
72 3IK7 BOB 47.5728
73 1YDK GTX 49.0291
74 1VF1 GSH 49.5146
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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