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 54 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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[....
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 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[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4NM 1 1
2 BPN 0.5625 0.848485
3 PNZ 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 GPS 0.473684 0.615385
25 GPR 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: 23
This union binding pocket(no: 1) in the query (biounit: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L4N GSH 0.000005295 0.60505 None
2 1WUW SER 0.006091 0.42475 None
3 2JAC GSH 0.0000003857 0.43315 1.81818
4 2VCX GSH 0.001889 0.44886 2.01005
5 2VCX D26 0.001889 0.44886 2.01005
6 5H5L GSH 0.0002801 0.49517 10.396
7 5F06 GSH 0.00003727 0.53825 12.5
8 4G19 GSH 0.0002173 0.4174 21.9178
9 5F05 GSH 0.00002224 0.43834 27.8302
10 2ON5 GSH 0.00005136 0.54635 28.1553
11 4AGS GSH 0.0000003706 0.47292 31.9635
12 3C8E GSH 0.000006627 0.45934 32.8767
13 3N5O GSH 0.0001509 0.43595 33.3333
14 4G10 GSH 0.0008092 0.45192 35.6164
15 3WYW GSH 0.0000008994 0.45622 36.1111
16 2V6K TGG 0.0008453 0.41528 36.4486
17 4PNG GSF 0.000006004 0.44484 38.3562
18 5KQA GSH 0.000002083 0.63262 40.1515
19 3WD6 GSH 0.000000004652 0.50754 40.1826
20 4ZB6 GDS 0.00002047 0.49158 41.0959
21 4F0B GDS 0.0001728 0.46855 42.0091
22 4ZBA GDS 0.0002626 0.42784 42.4658
23 1K0D GSH 0.00006472 0.44179 43.8356
Pocket No.: 2; Query (leader) PDB : 2VO4; Ligand: GTB; 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: 2vo4.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2VO4; Ligand: 4NM; Similar sites found: 29
This union binding pocket(no: 3) in the query (biounit: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VBA P4T 0.03361 0.41733 1.36986
2 1JAY NAP 0.02493 0.41264 1.41509
3 3W6C NAG NAG 0.03093 0.40888 1.63934
4 3KRR DQX 0.03689 0.42236 2.28311
5 1E5Q NDP 0.02815 0.40266 2.28311
6 3TUT ATP 0.001188 0.48088 2.73973
7 4H2W AMP 0.01522 0.41922 3.19635
8 3MF2 AMP 0.02104 0.4125 3.19635
9 1MUU SUC 0.01411 0.40687 3.19635
10 3IAL PR8 0.04572 0.40456 3.19635
11 4H2W 5GP 0.02876 0.40024 3.19635
12 3D91 REM 0.03257 0.4275 4.10959
13 5KOK R9T 0.03568 0.42676 4.10959
14 4ZAC 4LU 0.02321 0.41303 5.02283
15 5JFS 6K0 0.03248 0.43279 5.47945
16 5EOB 5QQ 0.04649 0.43093 5.47945
17 3NW7 LGV 0.03644 0.42966 5.47945
18 4ZAD 4LU 0.0153 0.4189 5.47945
19 4ZE0 VOR 0.03892 0.41768 5.47945
20 3E2M E2M 0.04834 0.41336 7.56757
21 1T3Q FAD 0.02617 0.43572 7.7381
22 2IVF MD1 0.003552 0.45596 8.21918
23 3CV6 HXS 0.0311 0.41741 9.13242
24 3CV6 NAP 0.03012 0.41741 9.13242
25 4AT3 LTI 0.02691 0.42634 10.0457
26 5T85 44G 0.03259 0.4122 10.4294
27 1L2T ATP 0.03773 0.40894 11.8721
28 2A06 SMA 0.04827 0.40333 17.284
29 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 0.003535 0.4485 18.9873
Pocket No.: 4; Query (leader) PDB : 2VO4; Ligand: 4NM; 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: 2vo4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback