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 236 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 35 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 uM^-1 QCT C21 H20 O11 C[C@H]1[C@....
4 5A4U Ka = 0.09 uM^-1 I3A C9 H7 N O c1ccc2c(c1....
5 5A4V - QUE C15 H10 O7 c1cc(c(cc1....
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 : 5F05; Ligand: GSH; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 5f05.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RHC GSH 0.00397 0.41331 None
2 4TR1 GSH 0.001073 0.423 2.17391
3 2WCI GSH 0.005819 0.42095 2.83019
4 2C80 GTX 0.005113 0.44684 2.8436
5 3L4N GSH 0.000006946 0.57239 3.14961
6 1R4W GSH 0.00332 0.41652 3.30189
7 1YZX GSF 0.008059 0.41243 4.71698
8 5BSR AMP 0.03842 0.40822 4.71698
9 2J0B UDP 0.01153 0.40536 6.60377
10 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.001629 0.44318 7.89474
11 2HNL GSH 0.0002753 0.46682 8.44444
12 5L2Z 70C 0.009414 0.43324 8.62069
13 1M0U GSH 0.0000243 0.54464 8.96226
14 3VPQ GSH 0.00001308 0.4666 9.80392
15 2AAW GTX 0.0005859 0.40624 9.90566
16 1PD2 GSH 0.00005957 0.45967 10.0503
17 1TU7 GSH 0.0001337 0.46681 10.0962
18 1YDK GTX 0.005292 0.4384 10.3774
19 3NW7 LGV 0.04344 0.40703 10.3774
20 3IK7 BOB 0.002797 0.40146 10.3774
21 5AN1 GSH 0.005907 0.4214 10.8491
22 1ZL9 GSH 0.000005641 0.58818 11.1111
23 5KQA GSH 0.00002786 0.54604 13.6364
24 5LOL GSH 0.00000005667 0.6859 14.6226
25 3F6D GTX 0.000008511 0.49419 15.0943
26 2JAC GSH 0.00001371 0.48187 16.3636
27 1GWC GTX 0.00004377 0.51125 17.4528
28 4IS0 1R4 0.0004337 0.51652 17.9245
29 4IS0 GDS 0.001676 0.47747 17.9245
30 4AGS GSH 0.0000000645 0.61146 18.8679
31 1OYJ GSH 0.00001457 0.50143 19.0476
32 5ECP GSH 0.0002466 0.46617 25.4717
33 2VO4 GTB 0.00002224 0.43834 27.8302
34 2FHE GSH 0.004334 0.40171 30.1887
35 1V2A GTS 0.000003389 0.58662 30.4762
36 2DSA HPX 0.00004448 0.42508 31.5271
37 2DSA GSH 0.00004879 0.41784 31.5271
38 2GSR GTS 0.0000663 0.49318 32.3671
39 3O76 GTB 0.0001181 0.45079 32.5359
40 1JLV GSH 0.000001065 0.59579 33.4928
41 1PN9 GTX 0.00000904 0.48284 33.9713
42 2IMI GSH 0.0000001165 0.64635 34.9057
43 1DUG GSH 0.01211 0.42872 35.0427
44 1R5A GTS 0.001968 0.4614 35.8491
45 5GZZ GSH 0.006897 0.42281 37.6147
46 4YH2 GSH 0.0000002143 0.60529 38.2075
47 4PNG GSF 0.0000004533 0.59103 39.6226
48 2V6K TGG 0.0000003067 0.53844 39.6226
49 4ZBA GDS 0.00000009273 0.46706 40.566
50 1N2A GTS 0.0001856 0.4878 40.796
51 3VWX GSH 0.00000003537 0.67851 43.3962
52 2C3Q GTX 0.00002326 0.51163 43.3962
53 4ZB6 GDS 0.000000127 0.52241 45.283
54 1K0D GSH 0.00001758 0.53918 46.2264
Pocket No.: 2; Query (leader) PDB : 5F05; 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: 5f05.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5F05; Ligand: GSH; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 5f05.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SUW NAP 0.02559 0.40376 0.943396
2 1SQA UI1 0.02074 0.41847 5.18868
3 2WUL GSH 0.008086 0.40745 5.9322
4 1E1M FAD 0.04374 0.41703 7.54717
5 1E1M NAP 0.04374 0.41703 7.54717
6 3KIV ACA 0.003731 0.41246 7.59494
7 1GSU GTX 0.01227 0.40586 9.90566
Pocket No.: 4; Query (leader) PDB : 5F05; 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: 5f05.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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