Receptor
PDB id Resolution Class Description Source Keywords
4TR0 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSSG-BOUND CGRX2 ALKALIPHILUS OREMLANDII GLUTAREDOXIN GSSG OXIDOREDUCTASE
Ref.: THE GSH- AND GSSG-BOUND STRUCTURES OF GLUTAREDOXIN CLOSTRIDIUM OREMLANDII. ARCH.BIOCHEM.BIOPHYS. V.564C 20 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:100;
B:100;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GDS B:101;
A:101;
Valid;
Valid;
none;
none;
submit data
612.631 C20 H32 N6 O12 S2 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TR1 1.58 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-BOUND CGRX2/C15S ALKALIPHILUS OREMLANDII GLUTAREDOXIN GSH OXIDOREDUCTASE
Ref.: THE GSH- AND GSSG-BOUND STRUCTURES OF GLUTAREDOXIN CLOSTRIDIUM OREMLANDII. ARCH.BIOCHEM.BIOPHYS. V.564C 20 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4TR1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4TR0 - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GDS; Similar ligands found: 42
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 GSB 0.608696 0.782609
11 0HH 0.608696 0.77551
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 P9H 0.56 0.804348
17 GPS 0.558442 0.654545
18 GPR 0.558442 0.654545
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 ESG 0.552632 0.622951
22 1R4 0.545455 0.622951
23 BOB 0.545455 0.745098
24 BWS 0.542373 0.772727
25 48T 0.531646 0.72
26 GVX 0.525 0.755102
27 HGS 0.516129 0.863636
28 GNB 0.512195 0.603175
29 HCG 0.507937 0.860465
30 RGS 0.507937 0.893617
31 KSN 0.491228 0.738095
32 GSH GSH 0.484375 0.953488
33 LZ6 0.482759 0.690909
34 3GC 0.482143 0.767442
35 GTX 0.459459 0.76
36 GSN 0.449275 0.730769
37 LTX 0.4375 0.745098
38 0HG 0.435897 0.692308
39 TS5 0.423077 0.826087
40 GCG 0.421053 0.847826
41 GAZ 0.420455 0.62069
42 GBX 0.415842 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: GDS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TR1; Ligand: GSH; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4tr1.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3L4N GSH 44.5652
Pocket No.: 2; Query (leader) PDB : 4TR1; Ligand: GSH; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4tr1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3L4N GSH 44.5652
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