Receptor
PDB id Resolution Class Description Source Keywords
1PKW 2 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF HUMAN GLUTATHIONE TRANSFERASE (GST) A1- COMPLEX WITH GLUTATHIONE HOMO SAPIENS DIMER ALPHA-BETA-DOMAIN ALPHA-HELICAL-DOMAIN TRANSFERASE
Ref.: NEW CRYSTAL STRUCTURES OF HUMAN GLUTATHIONE TRANSFE SHED LIGHT ON GLUTATHIONE BINDING AND THE CONFORMAT THE C-TERMINAL HELIX. ACTA CRYSTALLOGR.,SECT.D V. 62 197 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:654;
B:655;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
HED A:657;
B:659;
Invalid;
Invalid;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
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 TRANSFERASE A1-1 WITH S-HEXYLGLUTATHIONE HOMO SAPIENS GLUTATHIONE TRANSFERASE S-HEXYLGLUTATHIONE
Ref.: TERTIARY INTERACTIONS STABILISE THE C-TERMINAL REGION OF HUMAN GLUTATHIONE TRANSFERASE A1-1: A CRYSTALLOGRAPHIC AND CALORIMETRIC STUDY. J.MOL.BIOL. V. 349 825 2005
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSCC(....
2 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)NC....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)NC....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCCC(C(C....
6 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
7 2R3X - GTX C16 H30 N3 O6 S CCCCCCSCC(....
8 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSCC(....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSCC(....
13 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1AGS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
15 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSCC(....
16 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
17 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
20 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
21 2VCT - ASD C19 H26 O2 CC12CCC(=O....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCCC(C(C....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSCC(....
3 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
4 1USB - GSH C10 H17 N3 O6 S C(CC(=O)NC....
5 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)NC....
6 3IK9 - BOB C19 H35 N3 O8 S CCCCCC(C(C....
7 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
8 2R3X - GTX C16 H30 N3 O6 S CCCCCCSCC(....
9 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
10 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)NC....
12 3KTL - GTX C16 H30 N3 O6 S CCCCCCSCC(....
13 1K3L - GTX C16 H30 N3 O6 S CCCCCCSCC(....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1AGS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
16 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSCC(....
17 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)NC....
20 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
22 2VCT - ASD C19 H26 O2 CC12CCC(=O....
23 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSCC(....
24 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
25 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
26 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)NC....
27 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)NC....
28 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
29 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
30 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)NC....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 126 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
2 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
3 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
4 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
5 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
6 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
7 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)NC....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCCC(C(C....
9 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
10 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)NC....
11 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)NC....
12 3KTL - GTX C16 H30 N3 O6 S CCCCCCSCC(....
13 1K3L - GTX C16 H30 N3 O6 S CCCCCCSCC(....
14 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
15 1AGS - GTX C16 H30 N3 O6 S CCCCCCSCC(....
16 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSCC(....
17 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)NC....
18 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
19 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)NC....
20 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)NC....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
22 2VCT - ASD C19 H26 O2 CC12CCC(=O....
23 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)NC....
24 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSCC(....
25 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSCC(....
26 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)NC....
27 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
28 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)NC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 47
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 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
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 L9X 0.480519 0.62069
25 GTD 0.480519 0.6
26 GIP 0.474359 0.6
27 1R4 0.474359 0.62069
28 GPR 0.468354 0.72
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 HFV 0.447761 0.8
32 ASV 0.446154 0.9
33 GNB 0.445783 0.6
34 W05 0.444444 0.923077
35 VB1 0.444444 0.9
36 LZ6 0.436782 0.692308
37 ACV 0.430769 0.878049
38 BCV 0.424242 0.9
39 CDH 0.424242 0.818182
40 HGA 0.42 0.622222
41 MEQ 0.411765 0.658537
42 M8F 0.411765 0.837209
43 TS4 0.410256 0.804348
44 M9F 0.405797 0.837209
45 ACW 0.4 0.8
46 KKA 0.4 0.894737
47 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YDK; Ligand: GTX; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1ydk.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3ISO GSH 0.00002098 0.57805
2 3KO0 TFP 0.0031 0.47237
3 2JAC GSH 0.002175 0.46861
4 3RV5 DXC 0.001629 0.46512
5 4AGS GSH 0.003129 0.46019
6 3KO0 TFP 0.004755 0.45913
7 2VWA PTY 0.008652 0.45825
8 3KO0 TFP 0.005842 0.45315
9 4UYF 73B 0.005986 0.45244
10 3L4N GSH 0.004983 0.45136
11 4TR1 GSH 0.005285 0.44911
12 4TR1 GSH 0.006358 0.44599
13 3F8C HT1 0.006989 0.44536
14 2Q8H TF4 0.00862 0.44156
15 3ZPG 5GP 0.00678 0.43508
16 3RV5 DXC 0.006852 0.43229
17 3KO0 TFP 0.01713 0.42411
18 3TDC 0EU 0.002609 0.42295
19 3B9Z CO2 0.02457 0.42274
20 3LE7 ADE 0.01657 0.42251
21 3GX0 GDS 0.003641 0.42229
22 3LE7 ADE 0.01825 0.42087
23 2VWA PTY 0.02899 0.42024
24 2VWA PTY 0.02911 0.42013
25 4LH7 NMN 0.0213 0.4176
26 2Z9I GLY ALA THR VAL 0.02593 0.41727
27 1PD2 GSH 0.0000005873 0.41507
28 3KU0 ADE 0.02465 0.4145
29 3KU0 ADE 0.02927 0.40933
30 1RL4 BL5 0.02611 0.40823
31 4R29 SAM 0.02366 0.40566
32 4R29 SAM 0.02558 0.40394
33 1GEG GLC 0.04972 0.40309
34 4R29 SAM 0.02778 0.40212
35 4KWP EXX 0.0431 0.40108
36 3NFD COA 0.03567 0.40027
Pocket No.: 2; Query (leader) PDB : 1YDK; Ligand: GTX; 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: 1ydk.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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