Receptor
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS A:301;
Valid;
none;
Kd = 2.4 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 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 1205 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
3 4ZBA Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
4 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
5 4ZB9 Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
6 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
7 4ZB8 Kd = 0.94 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
8 4ZBD Kd = 1.6 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
12 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GDS; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GDS 1 1
2 GS8 0.777778 0.791667
3 GSM 0.763636 0.782609
4 AHE 0.75 0.8
5 HGD 0.736842 0.909091
6 TGG 0.677419 0.883721
7 GSH 0.672727 0.837209
8 GTS 0.627119 0.661017
9 GSF 0.616667 0.722222
10 0HH 0.608696 0.77551
11 GSB 0.608696 0.782609
12 TS4 0.605634 0.913043
13 GSO 0.6 0.765957
14 GBI 0.581081 0.705882
15 GTB 0.567568 0.633333
16 GPR 0.558442 0.654545
17 GPS 0.558442 0.654545
18 GTD 0.552632 0.603175
19 L9X 0.552632 0.622951
20 ESG 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 BWS 0.542373 0.772727
24 48T 0.531646 0.72
25 GVX 0.525 0.755102
26 HGS 0.516129 0.863636
27 GNB 0.512195 0.603175
28 RGS 0.507937 0.893617
29 HCG 0.507937 0.860465
30 LZ6 0.482759 0.690909
31 3GC 0.482143 0.767442
32 GTX 0.459459 0.76
33 GSN 0.449275 0.730769
34 LTX 0.4375 0.745098
35 0HG 0.435897 0.692308
36 TS5 0.423077 0.826087
37 GCG 0.421053 0.847826
38 GAZ 0.420455 0.62069
39 GBX 0.415842 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GX0; Ligand: GDS; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3gx0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5LOL GSH 11.6279
Pocket No.: 2; Query (leader) PDB : 3GX0; Ligand: GDS; 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: 3gx0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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