Receptor
PDB id Resolution Class Description Source Keywords
6yaw 2.19 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HUMAN GSTA1-1 BOUND TO THE GLUTATHIONE CINNAMALDEHYDE HOMO SAPIENS GLUTATHIONE TRANSFERASE DETOXIFICATION METABOLISM OLFACTITRANSFERASE
Ref.: INTERACTIONS BETWEEN ODORANTS AND GLUTATHIONE TRANS IN THE HUMAN OLFACTORY CLEFT. CHEM.SENSES V. 45 645 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:302;
B:501;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
P9H A:301;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
439.483 C19 H25 N3 O7 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YDK 1.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE I219A MUTANT OF HUMAN GLUTATHIONE T A1-1 WITH S-HEXYLGLUTATHIONE HOMO SAPIENS GLUTATHIONE TRANSFERASE S-HEXYLGLUTATHIONE TRANSFERASE
Ref.: TERTIARY INTERACTIONS STABILISE THE C-TERMINAL REGI HUMAN GLUTATHIONE TRANSFERASE A1-1: A CRYSTALLOGRAP CALORIMETRIC STUDY. J.MOL.BIOL. V. 349 825 2005
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
18 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
19 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
20 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
21 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
22 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 2VCT - ASD C19 H26 O2 C[C@]12CCC....
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: P9H; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 P9H 1 1
2 GSO 0.641975 0.906977
3 GSB 0.590361 0.928571
4 AHE 0.565789 0.818182
5 TGG 0.5625 0.904762
6 GS8 0.56 0.734694
7 GDS 0.56 0.804348
8 HGD 0.558442 0.765957
9 GSM 0.552632 0.8
10 GIP 0.538462 0.666667
11 GBP 0.532609 0.666667
12 GPR 0.532609 0.8
13 GPS 0.532609 0.8
14 48T 0.526882 0.847826
15 GNB 0.526316 0.666667
16 GVX 0.521277 0.888889
17 GTB 0.505495 0.672414
18 0HH 0.5 0.755102
19 GBI 0.5 0.829787
20 GDN 0.489362 0.645161
21 BOB 0.489362 0.76
22 1R4 0.489362 0.661017
23 GSH 0.486842 0.857143
24 GTD 0.478723 0.639344
25 VWW 0.467391 0.840909
26 GSF 0.45679 0.642857
27 LZ6 0.456311 0.769231
28 ESG 0.447917 0.661017
29 L9X 0.447917 0.661017
30 GBX 0.413793 0.769231
31 LTX 0.40708 0.76
32 GAZ 0.403846 0.722222
33 CNZ 0.401961 0.829787
34 BWS 0.4 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: P9H; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GTX 0.8763
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YDK; Ligand: GTX; 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: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; 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: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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