Receptor
PDB id Resolution Class Description Source Keywords
1R4W 2.5 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MITOCHONDRIAL CLASS KAPPA GLUTATHIONE TRANSFERASE RATTUS NORVEGICUS GLUTATHIONE-S-TRANSFERASE GLUTATHIONE TRANSFERASE KAPPA GST RGSTK1-1
Ref.: PARALLEL EVOLUTIONARY PATHWAYS FOR GLUTATHIONE TRANSFERASES: STRUCTURE AND MECHANISM OF THE MITOCHONDRIAL CLASS KAPPA ENZYME RGSTK1-1 BIOCHEMISTRY V. 43 352 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:301;
B:401;
C:801;
D:901;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 90 uM
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R4W 2.5 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MITOCHONDRIAL CLASS KAPPA GLUTATHIONE TRANSFERASE RATTUS NORVEGICUS GLUTATHIONE-S-TRANSFERASE GLUTATHIONE TRANSFERASE KAPPA GST RGSTK1-1
Ref.: PARALLEL EVOLUTIONARY PATHWAYS FOR GLUTATHIONE TRANSFERASES: STRUCTURE AND MECHANISM OF THE MITOCHONDRIAL CLASS KAPPA ENZYME RGSTK1-1 BIOCHEMISTRY V. 43 352 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1R4W Kd = 90 uM GSH C10 H17 N3 O6 S 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 35 families.
1 1R4W Kd = 90 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1YZX - GSF C10 H17 N3 O8 S 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 18 families.
1 1R4W Kd = 90 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1YZX - GSF C10 H17 N3 O8 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
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 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R4W; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1r4w.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1R4W; Ligand: GSH; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 1r4w.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L4N GSH 0.0003977 0.43045 None
2 4IAE 1DX 0.017 0.41397 None
3 3N5O GSH 0.002332 0.43757 2.21239
4 3V1Y NAD 0.02286 0.40144 2.65487
5 4PNG GSF 0.0007116 0.43949 3.09735
6 4AGS GSH 0.001354 0.4198 3.09735
7 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.03615 0.40065 3.28358
8 5F05 GSH 0.00332 0.41652 3.30189
9 1K0D GSH 0.003356 0.42593 3.53982
10 3WD6 GSH 0.0008413 0.41748 3.9823
11 4TR1 GSH 0.0006834 0.42013 5.43478
12 3COW 52H 0.03057 0.41247 5.75221
13 5KQA GSH 0.0002881 0.42441 6.06061
14 2ZB4 NAP 0.02523 0.41058 6.63717
15 2ZB4 5OP 0.02634 0.41058 6.63717
16 2JAC GSH 0.0001638 0.43584 7.27273
17 2VYN NAD 0.02172 0.40511 12.3894
Pocket No.: 3; Query (leader) PDB : 1R4W; Ligand: GSH; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 1r4w.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WAS NAP 0.02283 0.41182 2.21239
2 4ER2 IVA VAL VAL STA ALA STA 0.02101 0.41561 3.09735
3 5BXV MGP 0.01782 0.40621 3.125
4 1J0X NAD 0.03064 0.4116 3.9823
5 5U23 TQP 0.02887 0.40132 5.30973
6 5VQ4 ICS 0.02292 0.40003 7.07965
Pocket No.: 4; Query (leader) PDB : 1R4W; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1r4w.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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