Receptor
PDB id Resolution Class Description Source Keywords
4RI6 1.52 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF POPLAR GLUTATHIONE TRANSFERASE F1 POPULUS TREMULA X POPULUS TREMULOIDES GLUTATHIONE TRANSFERASE FOLD TRANSFERASE
Ref.: THE POPLAR PHI CLASS GLUTATHIONE TRANSFERASE: EXPRE ACTIVITY AND STRUCTURE OF GSTF1. FRONT PLANT SCI V. 5 712 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:501;
B:501;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
GSH B:500;
A:500;
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
4RI6 1.52 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF POPLAR GLUTATHIONE TRANSFERASE F1 POPULUS TREMULA X POPULUS TREMULOIDES GLUTATHIONE TRANSFERASE FOLD TRANSFERASE
Ref.: THE POPLAR PHI CLASS GLUTATHIONE TRANSFERASE: EXPRE ACTIVITY AND STRUCTURE OF GSTF1. FRONT PLANT SCI V. 5 712 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 4RI6 - GSH C10 H17 N3 O6 S 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 35 families.
1 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1AXD - GGL CYW GLY n/a n/a
2 5F06 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 5A4W Ka = 0.16 uM^-1 QCT C21 H20 O11 C[C@H]1[C@....
7 5A4U Ka = 0.09 uM^-1 I3A C9 H7 N O c1ccc2c(c1....
8 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
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 : 4RI6; Ligand: GSH; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RHC GSH 0.005303 0.41618 1.76991
2 2JAC GSH 0.00001738 0.55309 2.72727
3 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.001123 0.41952 3.68421
4 5BSR COA 0.01897 0.43858 4.65116
5 5BSR AMP 0.0123 0.43858 4.65116
6 3K87 FAD 0.03813 0.40339 4.86486
7 4TR1 GSH 0.001038 0.4593 5.43478
8 2WUL GSH 0.01108 0.40092 5.9322
9 2WCI GSH 0.006662 0.41618 6.66667
10 5KQA GSH 0.00003653 0.53587 6.81818
11 4G19 GSH 0.0001897 0.49106 7.44186
12 3ISO GSH 0.01483 0.40121 9.30233
13 3KIV ACA 0.004122 0.4177 10.1266
14 4GYW UDP 0.03196 0.40745 11.6279
15 5BNW 12V 0.03679 0.40528 11.6279
16 5H5L GSH 0.00001482 0.52227 13.3663
17 4AGS GSH 0.00000008363 0.65571 17.6744
18 4F0B GDS 0.0000004636 0.49775 25.5814
19 1PD2 GSH 0.00001938 0.49135 25.6281
20 2ON5 GSH 0.00003821 0.52586 28.1553
21 2V6K TGG 0.00000009606 0.54441 28.972
22 5ECP GSH 0.0003324 0.45383 29.3023
23 5GZZ GSH 0.008766 0.4142 29.3578
24 4G10 GSH 0.000132 0.53889 31.1628
25 3N5O GSH 0.0004888 0.51354 32.093
26 3WD6 GSH 0.0000006086 0.57246 33.0233
27 1K0D GSH 0.00001349 0.55261 33.9535
28 4PNG GSF 0.0000002066 0.62561 36.2791
29 3L4N GSH 0.000009774 0.56099 37.0079
30 4ZBA GDS 0.0000003133 0.45585 39.5349
31 4ZB6 GDS 0.00000002536 0.5299 43.2558
32 3WYW GSH 0.0000002384 0.63349 46.5116
33 3C8E GSH 0.0000003924 0.62046 47.4419
Pocket No.: 2; Query (leader) PDB : 4RI6; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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