Receptor
PDB id Resolution Class Description Source Keywords
3IK7 1.97 Å EC: 2.5.1.18 HUMAN GLUTATHIONE TRANSFERASE A4-4 WITH GSDHN HOMO SAPIENS HUMAN GST A4-4 ENZYME TRANSFERASE CYTOPLASM POLYMORPHISM
Ref.: SUBSTRATE SPECIFICITY COMBINED WITH STEREOPROMISCUI GLUTATHIONE TRANSFERASE A4-4-DEPENDENT METABOLISM O 4-HYDROXYNONENAL. BIOCHEMISTRY V. 49 1541 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOB A:501;
B:502;
C:503;
D:504;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
465.562 C19 H35 N3 O8 S CCCCC...
SO4 D:551;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IK7 1.97 Å EC: 2.5.1.18 HUMAN GLUTATHIONE TRANSFERASE A4-4 WITH GSDHN HOMO SAPIENS HUMAN GST A4-4 ENZYME TRANSFERASE CYTOPLASM POLYMORPHISM
Ref.: SUBSTRATE SPECIFICITY COMBINED WITH STEREOPROMISCUI GLUTATHIONE TRANSFERASE A4-4-DEPENDENT METABOLISM O 4-HYDROXYNONENAL. BIOCHEMISTRY V. 49 1541 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 6ZJC ic50 = 9.6 uM QLT C6 H15 Br Sn CC[Sn](CC)....
2 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
4 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
8 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
21 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
22 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
23 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
24 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
25 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 2VCT - ASD C19 H26 O2 C[C@]12CCC....
29 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
30 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
31 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
33 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
34 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
35 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 11GS Ki = 1.5 uM GSH EAA n/a n/a
2 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
3 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 6ZJ9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
9 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 6YAW - P9H C19 H25 N3 O7 S c1ccc(cc1)....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
17 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
20 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BOB; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 BOB 1 1
2 GSM 0.578947 0.77551
3 0HH 0.55814 0.916667
4 AHE 0.551282 0.755102
5 TGG 0.548781 0.791667
6 GS8 0.545455 0.654545
7 GDS 0.545455 0.745098
8 HGD 0.525 0.711538
9 LTX 0.504673 0.958333
10 GSH 0.493506 0.75
11 P9H 0.489362 0.76
12 GSO 0.483516 0.72549
13 ESG 0.46875 0.650794
14 L9X 0.46875 0.650794
15 GSB 0.456522 0.705882
16 48T 0.44 0.685185
17 GTX 0.43956 0.897959
18 GVX 0.435644 0.716981
19 GBI 0.428571 0.642857
20 GPR 0.415842 0.655172
21 GPS 0.415842 0.655172
22 TS4 0.412371 0.722222
23 LZ6 0.407407 0.661017
24 BWS 0.407407 0.765957
25 HCG 0.404762 0.770833
Similar Ligands (3D)
Ligand no: 1; Ligand: BOB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IK7; Ligand: BOB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ik7.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IK7; Ligand: BOB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ik7.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IK7; Ligand: BOB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ik7.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IK7; Ligand: BOB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ik7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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