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Receptor
PDB id Resolution Class Description Source Keywords
1U3I 1.89 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF GLUTATHIONE S-TRANFERASE FROM SCHISTOSO SCHISTOSOMA MANSONI GST FOLD TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI GLUTATHION S-TRANSFERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:301;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U3I 1.89 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF GLUTATHIONE S-TRANFERASE FROM SCHISTOSO SCHISTOSOMA MANSONI GST FOLD TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI GLUTATHION S-TRANSFERASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 11GS Ki = 1.5 uM GSH EAA n/a n/a
3 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
4 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
15 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
20 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
21 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
22 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
26 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1VF1 - 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 : 1U3I; Ligand: GSH; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 1u3i.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH None
2 2JAC GSH None
3 2WCI GSH 1.48148
4 4TR1 GSH 2.17391
5 2YCD GTB 2.36967
6 3WYW GSH 2.8436
7 4G10 GSH 4.2654
8 5KQA GSH 6.06061
9 2V6K TGG 6.16114
10 5WKC FAD 6.63507
11 6F68 GSH 7.58294
12 6F68 4EU 7.58294
13 4XT0 GSH 7.58294
14 5UUO GSH 8.05687
15 4G19 GSH 8.05687
16 2WUL GSH 9.32203
17 5ECP GSH 9.47867
18 3N5O GSH 9.95261
19 6GCB GSH 10.4265
20 4F0B GDS 12.3223
21 1K0D GSH 12.7962
22 5J3R GSH 15.2709
23 4AGS GSH 19.4313
24 3GX0 GDS 19.9052
25 3L4N GSH 24.4094
26 5F06 GSH 25.1185
27 5FHI GSH 27.0142
28 3WD6 GSH 29.3839
29 4ZBA GDS 30.3318
30 5F05 GSH 31.7536
31 4ZB6 GDS 32.7014
32 3ISO GSH 35.545
33 3C8E GSH 37.9147
34 4ZB8 GDS 38.8626
35 4PNG GSF 39.3365
36 5GZZ GSH 39.9083
37 5H5L GSH 50
38 5YWX 93C 50
39 5YWX GSH 50
Pocket No.: 2; Query (leader) PDB : 1U3I; 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: 1u3i.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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