Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:101;
B:101;
 Valid;
Valid;
 none;
none;
 submit data
307.323 C10 H17 N3 O6 S 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: 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 : 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
APoc FAQ
Feedback