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Receptor
PDB id Resolution Class Description Source Keywords
5F05 1.7 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE F5 FROM POPULUS TRICHOCARPA POPULUS TRICHOCARPA GLUTATHIONE TRANSFERASE LIGANDIN
Ref.: STRUCTURAL PLASTICITY AMONG GLUTATHIONE TRANSFERASE MEMBERS: NATURAL COMBINATION OF CATALYTIC RESIDUES DUAL BIOCHEMICAL ACTIVITIES. FEBS J. V. 284 2442 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH C:301;
B:302;
D:302;
A:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
12P B:301;
D:301;
Invalid;
Invalid;
none;
none;
submit data
546.646 C24 H50 O13 C(COC...
GOL D:304;
C:302;
A:302;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PGE D:303;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
MG A:303;
B:305;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PG4 B:303;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F05 1.7 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE F5 FROM POPULUS TRICHOCARPA POPULUS TRICHOCARPA GLUTATHIONE TRANSFERASE LIGANDIN
Ref.: STRUCTURAL PLASTICITY AMONG GLUTATHIONE TRANSFERASE MEMBERS: NATURAL COMBINATION OF CATALYTIC RESIDUES DUAL BIOCHEMICAL ACTIVITIES. FEBS J. V. 284 2442 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 5F05 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1GNW - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 5A4W Ka = 0.16 M^-1 QCT C21 H20 O11 C[C@H]1[C@....
4 5A4U Ka = 0.09 M^-1 I3A C9 H7 N O c1ccc2c(c1....
5 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
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 : 5F05; Ligand: GSH; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 5f05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH None
2 3U4C NDP 1.06762
3 6F70 GSH 1.41509
4 1XUJ BOZ 1.41509
5 1K4M CIT 1.41509
6 5J3R GSH 1.97044
7 4TR1 GSH 2.17391
8 2HHP FLC 2.35849
9 2WCI GSH 2.83019
10 2C80 GTX 2.8436
11 3L4N GSH 3.14961
12 1R4W GSH 3.30189
13 2IMF GSH 3.44828
14 2IMF TOM 3.44828
15 5L4R 73M 3.86473
16 1YZX GSF 4.71698
17 5BSR AMP 4.71698
18 5WB6 9ZM 5.66038
19 2WUL GSH 5.9322
20 2J0B UDP 6.60377
21 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 7.89474
22 2HNL GSH 8.44444
23 5L2Z 70C 8.62069
24 1M0U GSH 8.96226
25 3GST GPR 8.96226
26 1B4P GPS 8.96226
27 3VPQ GSH 9.80392
28 2AAW GTX 9.90566
29 1GSU GTX 9.90566
30 2HYV UAP SGN IDS SGN IDS 9.90566
31 1PD2 GSH 10.0503
32 1TU7 GSH 10.0962
33 1YDK GTX 10.3774
34 1ML6 GBX 10.3774
35 1VF1 GSH 10.3774
36 3NW7 LGV 10.3774
37 3IK7 BOB 10.3774
38 5AN1 GSH 10.8491
39 1ZL9 GSH 11.1111
40 1Q3Q ANP 11.7925
41 2GSQ GBI 12.8713
42 5YWX 93C 13.1313
43 5YWX GSH 13.1313
44 5KQA GSH 13.6364
45 5LOL GSH 14.6226
46 3F6D GTX 15.0943
47 4USS GSH 15.566
48 2JAC GSH 16.3636
49 1GWC GTX 17.4528
50 4IS0 GDS 17.9245
51 4IS0 1R4 17.9245
52 1FW1 GSH 18.3962
53 4AGS GSH 18.8679
54 1OYJ GSH 19.0476
55 5ECS GSH 25.4717
56 5ECP GSH 25.4717
57 2VO4 GTB 27.8302
58 6EP7 GSH 28.3019
59 2FHE GSH 30.1887
60 1V2A GTS 30.4762
61 2DSA HPX 31.5271
62 2DSA GSH 31.5271
63 2C4J GSO 31.6038
64 1U3I GSH 31.7536
65 2PVQ GSH 31.8408
66 2GSR GTS 32.3671
67 3O76 GTB 32.5359
68 3IE3 GSH 33.0144
69 3IE3 N11 33.0144
70 4WR4 GSH 33.1967
71 1XW6 GSH 33.4906
72 1JLV GSH 33.4928
73 1PN9 GTX 33.9713
74 2IMI GSH 34.9057
75 1DUG GSH 35.0427
76 1R5A GTS 35.8491
77 5GZZ GSH 37.6147
78 4YH2 GSH 38.2075
79 5ZWP GSH 38.4615
80 5G5F GSH 38.6792
81 4PNG GSF 39.6226
82 2V6K TGG 39.6226
83 4ZBA GDS 40.566
84 3IBH GSH 40.566
85 1N2A GTS 40.796
86 4XT0 GSH 42.4528
87 3VWX GSH 43.3962
88 3GX0 GDS 43.3962
89 2C3Q GTX 43.3962
90 4ZB8 GDS 43.8679
91 4ZB6 GDS 45.283
92 1K0D GSH 46.2264
Pocket No.: 2; Query (leader) PDB : 5F05; Ligand: GSH; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 5f05.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1SUW NAP 0.943396
2 6E2O S0L 3.30189
3 1FLJ GSH 3.30189
4 3VEH 0GA 4.71698
5 1U26 IHS 5.18868
6 1SQA UI1 5.18868
7 4EUE NAI 6.13208
8 4GNC ASO 8.01887
9 5D63 FUC GLA GLA 8.96226
Pocket No.: 3; Query (leader) PDB : 5F05; Ligand: GSH; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 5f05.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3AHO 3A2 2.83019
2 3B6Z CO7 4.71698
3 4EXS X8Z 5.18868
4 1E1M FAD 7.54717
5 1E1M NAP 7.54717
6 3KIV ACA 7.59494
7 1H0H 2MD 11.3208
8 5LYH 7B8 11.9171
Pocket No.: 4; Query (leader) PDB : 5F05; Ligand: GSH; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 5f05.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2V9M CIT 2.35849
2 3K87 FAD 5.40541
3 1V0C ACO 10.396
4 1V0C KNC 10.396
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