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Receptor
PDB id Resolution Class Description Source Keywords
2VO4 1.75 Å EC: 2.5.1.18 GLUTATHIONE TRANSFERASE FROM GLYCINE MAX GLYCINE MAX HERBICIDE GLYCINE MAX TRANSFERASE TAU CLASS GST S-(P-NITROBENZYL- GLUTATHIONE)
Ref.: CRYSTALLOGRAPHIC AND FUNCTIONAL CHARACTERIZATION OF FLUORODIFEN-INDUCIBLE GLUTATHIONE TRANSFERASE FROM MAX REVEALS AN ACTIVE SITE TOPOGRAPHY SUITED FOR DIPHENYLETHER HERBICIDES AND A NOVEL L-SITE. J.MOL.BIOL. V. 385 984 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NM A:1221;
B:1221;
Valid;
Valid;
none;
none;
submit data
170.209 C7 H8 N O2 S c1cc(...
GOL A:1222;
B:1222;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GTB A:1220;
B:1220;
Valid;
Valid;
none;
none;
submit data
442.444 C17 H22 N4 O8 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VO4 1.75 Å EC: 2.5.1.18 GLUTATHIONE TRANSFERASE FROM GLYCINE MAX GLYCINE MAX HERBICIDE GLYCINE MAX TRANSFERASE TAU CLASS GST S-(P-NITROBENZYL- GLUTATHIONE)
Ref.: CRYSTALLOGRAPHIC AND FUNCTIONAL CHARACTERIZATION OF FLUORODIFEN-INDUCIBLE GLUTATHIONE TRANSFERASE FROM MAX REVEALS AN ACTIVE SITE TOPOGRAPHY SUITED FOR DIPHENYLETHER HERBICIDES AND A NOVEL L-SITE. J.MOL.BIOL. V. 385 984 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
2 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
3 4CHS - GS8 C10 H17 N3 O7 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 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
2 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
3 4CHS - GS8 C10 H17 N3 O7 S C(CC(=O)N[....
4 5ECS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6EP7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1GWC - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 5G5F Kd = 5.2 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5KEJ Kd = 7.8 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2VO4 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
5 5AGY - 4NM C7 H8 N O2 S c1cc(ccc1C....
6 4CHS - GS8 C10 H17 N3 O7 S C(CC(=O)N[....
7 1OYJ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 5ECS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 6EP7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4NM 1 1
2 PNZ 0.5625 0.848485
3 BPN 0.5625 0.848485
4 AAN 0.486486 0.684211
5 NPO 0.424242 0.714286
Ligand no: 2; Ligand: GTB; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 GTB 1 1
2 GSB 0.746667 0.714286
3 1R4 0.695122 0.982456
4 GNB 0.655172 0.916667
5 GBI 0.650602 0.683333
6 AHE 0.616438 0.637931
7 GDN 0.616279 0.887097
8 0HG 0.571429 0.7
9 GTD 0.568182 0.825397
10 GDS 0.567568 0.633333
11 GS8 0.567568 0.612903
12 GSM 0.56 0.627119
13 GSO 0.552941 0.701754
14 HGD 0.545455 0.633333
15 ABY 0.517241 0.650794
16 TGG 0.512195 0.637931
17 GVX 0.510638 0.639344
18 VWW 0.505618 0.655172
19 48T 0.5 0.666667
20 GIP 0.494624 0.742424
21 GSH 0.493333 0.631579
22 GBP 0.489362 0.742424
23 LZ6 0.475248 0.725806
24 GPR 0.473684 0.615385
25 GPS 0.473684 0.615385
26 BYG 0.439655 0.692308
27 HCG 0.402439 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VO4; Ligand: GTB; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3L4N GSH None
2 1WUW SER None
3 2JBM SRT 0.913242
4 2JAC GSH 1.81818
5 5YWX 93C 2.0202
6 5YWX GSH 2.0202
7 2WCI GSH 2.22222
8 2YCD GTB 2.73973
9 2WUL GSH 3.65297
10 3HSS MLA 3.65297
11 5WP4 PC 3.65297
12 1K4M CIT 3.75587
13 4TR1 GSH 4.34783
14 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 4.73684
15 6AC9 ANP 5.47945
16 5TDF ADE 6.39269
17 5UUO GSH 6.39269
18 4D3S BOG 6.84932
19 3ISO GSH 6.88073
20 3RHC GSH 7.07965
21 5J3R GSH 7.76256
22 5H5L GSH 10.396
23 1W6P NDG GAL 10.4478
24 1W6O LAT 10.4478
25 1K1Y MAL 10.5023
26 3W8S GSH 11.165
27 5FHI GSH 11.8721
28 6GCB GSH 12.3288
29 5F06 GSH 12.5
30 4G19 GSH 21.9178
31 4XT0 GSH 25.5708
32 5F05 GSH 27.8302
33 2ON5 GSH 28.1553
34 5GZZ GSH 29.3578
35 1PD2 GSH 31.6583
36 4AGS GSH 31.9635
37 3C8E GSH 32.8767
38 3N5O GSH 33.3333
39 6F68 GSH 33.79
40 6F68 4EU 33.79
41 4G10 GSH 35.6164
42 3WYW GSH 36.1111
43 2V6K TGG 36.4486
44 4PNG GSF 38.3562
45 5D9X GSH 38.8128
46 5KQA GSH 40.1515
47 3WD6 GSH 40.1826
48 4ZB6 GDS 41.0959
49 4ZB8 GDS 41.5525
50 3GX0 GDS 41.8605
51 4F0B GDS 42.0091
52 4ZBA GDS 42.4658
53 1K0D GSH 43.8356
Pocket No.: 2; Query (leader) PDB : 2VO4; Ligand: GTB; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4K10 NI9 2.28311
2 5W3Y ACO 3.19635
3 1GZW GAL BGC 10.4478
4 3GCM 5GP 12.1951
Pocket No.: 3; Query (leader) PDB : 2VO4; Ligand: 4NM; Similar sites found with APoc: 49
This union binding pocket(no: 3) in the query (biounit: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2VBA P4T 1.36986
2 1JAY NAP 1.41509
3 3W6C NAG NAG 1.63934
4 3D9F FAD 2.28311
5 3D9F N6C 2.28311
6 5YAP NAI 2.28311
7 5YAP 8S0 2.28311
8 1E5Q NDP 2.28311
9 4CR6 MAN 2.28311
10 3TUT ATP 2.73973
11 5WGR PM7 2.73973
12 4BX7 B4F 3.125
13 4H2V AMP 3.19635
14 4H2W AMP 3.19635
15 4H2X G5A 3.19635
16 3MF2 AMP 3.19635
17 1MUU SUC 3.19635
18 3IAL PR8 3.19635
19 4H2W 5GP 3.19635
20 4ZA8 FZZ 3.65297
21 4ZA8 F5C 3.65297
22 4ZA8 4LU 3.65297
23 3D91 REM 4.10959
24 5KOK R9T 4.10959
25 4N4J HG1 5.02283
26 4ZAC 4LU 5.02283
27 5JFS 6K0 5.47945
28 5EOB 5QQ 5.47945
29 3NW7 LGV 5.47945
30 4ZAD 4LU 5.47945
31 4ZE0 VOR 5.47945
32 2I3G NAP 6.84932
33 3E2M E2M 7.56757
34 1T3Q FAD 7.7381
35 1U7T TDT 7.76256
36 2IVF MD1 8.21918
37 4URG C2E 8.38323
38 1JHG TRP 8.91089
39 4UXL 5P8 9.13242
40 3CV6 HXS 9.13242
41 3CV6 NAP 9.13242
42 4FE2 AIR 9.58904
43 4AT3 LTI 10.0457
44 1A5Z FBP 11.8721
45 1L2T ATP 11.8721
46 5N2I NAP 12.3288
47 2A06 SMA 17.284
48 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 18.9873
49 3RLF ANP 19.6347
Pocket No.: 4; Query (leader) PDB : 2VO4; Ligand: 4NM; Similar sites found with APoc: 22
This union binding pocket(no: 4) in the query (biounit: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2XG9 NOJ GLC 2.28311
2 2E0N SAH 2.28311
3 2BLE 5GP 2.73973
4 2C77 GNP 2.73973
5 5ZZ6 NAD 2.88462
6 3R5T VBN 3.60656
7 2WSB NAD 3.65297
8 3D3X ARG ILE MET GLU NH2 3.65297
9 3LCV SAM 4.10959
10 3KB6 NAD 4.10959
11 4RVG SAM 4.10959
12 4RVG TYD 4.10959
13 4UXU MLK 4.12844
14 1SDW IYT 4.56621
15 4YV5 SVR 4.91803
16 5VYH FOL 5.47945
17 4BUZ OAD 6.39269
18 4BUZ OCZ 6.39269
19 1N62 FAD 7.22892
20 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 8.6758
21 4OJP MAL 9.13242
22 5T85 44G 10.4294
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