Receptor
PDB id Resolution Class Description Source Keywords
1K0C 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH S-P-NITROBENZYLGLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH D:358;
 Valid;
 none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
GTB A:355;
B:356;
C:357;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
442.444 C17 H22 N4 O8 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K0D 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH GLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - GSH C10 H17 N3 O6 S 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 1144 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 (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
Ligand no: 2; Ligand: GTB; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GTB 1 1
2 GSB 0.746667 0.714286
3 1R4 0.695122 0.982456
4 GNB 0.655172 0.916667
5 GBI 0.650602 0.683333
6 AHE 0.616438 0.637931
7 GDN 0.616279 0.887097
8 0HG 0.571429 0.7
9 GTD 0.568182 0.825397
10 GDS 0.567568 0.633333
11 GS8 0.567568 0.612903
12 GSM 0.56 0.627119
13 GSO 0.552941 0.701754
14 HGD 0.545455 0.633333
15 ABY 0.517241 0.650794
16 TGG 0.512195 0.637931
17 GVX 0.510638 0.639344
18 VWW 0.505618 0.655172
19 P9H 0.505495 0.672414
20 48T 0.5 0.666667
21 GIP 0.494624 0.742424
22 GSH 0.493333 0.631579
23 GBP 0.489362 0.742424
24 LZ6 0.475248 0.725806
25 GPR 0.473684 0.615385
26 GPS 0.473684 0.615385
27 BYG 0.439655 0.692308
28 HCG 0.402439 0.62069
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
Ligand no: 2; Ligand: GTB; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GTX 0.9218
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K0D; 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: 1) in the query (biounit: 1k0d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1K0D; 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: 1k0d.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1K0D; 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: 3) in the query (biounit: 1k0d.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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