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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 58 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 39 families.
1 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AXD - GGL CYW GLY n/a n/a
2 5F06 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 6F05 Ki = 34 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
4 6EZY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6F01 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
6 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4RI6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
10 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
11 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 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 with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH 1.76991
2 4GNC ASO 2.32558
3 5LYH 7B8 2.59067
4 2JAC GSH 2.72727
5 1U26 IHS 2.7907
6 6CD1 PLS 2.7907
7 3RUV ANP 2.7907
8 5L4R 73M 3.38164
9 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 3.68421
10 2HHP FLC 3.72093
11 4OOE NDP 3.72093
12 4BUY F37 4.18605
13 5BSR AMP 4.65116
14 5BSR COA 4.65116
15 3K87 FAD 4.86486
16 3SJU NDP 5.11628
17 3CAQ NDP 5.11628
18 4TR1 GSH 5.43478
19 2WUL GSH 5.9322
20 2WCI GSH 6.66667
21 5KQA GSH 6.81818
22 4G19 GSH 7.44186
23 3ISO GSH 9.30233
24 4J51 N75 9.76744
25 3KIV ACA 10.1266
26 4GYW UDP 11.6279
27 5BNW 12V 11.6279
28 5H5L GSH 13.3663
29 3K1X DBX 16.9231
30 4AGS GSH 17.6744
31 6GCB GSH 22.7907
32 5J3R GSH 23.6453
33 4F0B GDS 25.5814
34 1PD2 GSH 25.6281
35 3W8S GSH 26.699
36 2ON5 GSH 28.1553
37 5YWX GSH 28.7879
38 5YWX 93C 28.7879
39 2V6K TGG 28.972
40 5ECP GSH 29.3023
41 5GZZ GSH 29.3578
42 4G10 GSH 31.1628
43 2YCD GTB 31.1628
44 6F68 GSH 31.1628
45 6F68 4EU 31.1628
46 3N5O GSH 32.093
47 3WD6 GSH 33.0233
48 1K0D GSH 33.9535
49 3GX0 GDS 34.4186
50 5FHI GSH 34.8837
51 4PNG GSF 36.2791
52 3L4N GSH 37.0079
53 5UUO GSH 37.2093
54 4XT0 GSH 39.0698
55 4ZBA GDS 39.5349
56 4ZB8 GDS 41.3953
57 4ZB6 GDS 43.2558
58 3WYW GSH 46.5116
59 3C8E GSH 47.4419
Pocket No.: 2; Query (leader) PDB : 4RI6; Ligand: GSH; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 4ri6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2HYV UAP SGN IDS SGN IDS 2.32558
2 2F57 23D 2.7907
3 6E2O S0L 3.25581
4 1P0F NAP 3.25581
5 1PJS NAD 4.18605
6 6BFN DL1 5.5814
7 5DEY 59T 5.5814
8 1H0H 2MD 7.94393
9 5L2Z 70C 8.62069
10 1WVG APR 8.83721
11 3TLJ SAH 11.6279
12 4CQM NAP 18.1395
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