Receptor
PDB id Resolution Class Description Source Keywords
2VCV 1.8 Å EC: 2.5.1.18 GLUTATHIONE TRANSFERASE A3-3 IN COMPLEX WITH GLUTATHIONE AND DELTA-4-ANDROSTENE-3-17-DIONE HOMO SAPIENS ANDOSTRENE DIONE STEROID METABOLISM TRANSFERASE GLUTATHIO
Ref.: STRUCTURAL BASIS FOR FEATURING OF STEROID ISOMERASE ACTIVITY IN ALPHA CLASS GLUTATHIONE TRANSFERASES. J.MOL.BIOL. V. 397 332 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASD A:1224;
B:1224;
D:1224;
E:1224;
F:1224;
G:1224;
H:1224;
I:1224;
K:1224;
L:1224;
P:1224;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
286.409 C19 H26 O2 C[C@]...
GSH A:1223;
B:1223;
C:1223;
D:1223;
E:1223;
F:1223;
G:1223;
H:1223;
I:1223;
J:1223;
K:1223;
L:1223;
M:1223;
N:1223;
O:1223;
P:1223;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
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 (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 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 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
11 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
17 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
18 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
19 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
20 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 2VCT - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
18 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
19 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
20 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
21 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2VCT - ASD C19 H26 O2 C[C@]12CCC....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
28 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
29 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
30 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
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 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
15 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
20 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 2VCT - ASD C19 H26 O2 C[C@]12CCC....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
27 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASD; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ASD 1 1
2 TES 0.542857 0.833333
3 FFA 0.542857 0.833333
4 STR 0.520548 1
5 ANB 0.507042 1
6 1CA 0.487179 0.775
7 3G6 0.487179 0.861111
8 K2B 0.457831 0.852941
9 TH2 0.452381 0.775
10 DL4 0.426966 0.794872
11 AND 0.413333 0.857143
Ligand no: 2; Ligand: GSH; Similar ligands found: 50
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 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
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 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 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: 41
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) Sequence Similarity
1 4UYF 73B 0.005986 0.45244 None
2 4WG0 CHD 0.02835 0.41668 None
3 3NFD COA 0.03567 0.40027 2.61438
4 4RW3 PLM 0.0303 0.43246 2.7027
5 4UCC ZKW 0.01745 0.42639 2.7027
6 3LE7 ADE 0.01825 0.42087 3.15315
7 4AGS GSH 0.003129 0.46019 3.18471
8 1RL4 BL5 0.02611 0.40823 3.7234
9 3KO0 TFP 0.005842 0.45315 3.9604
10 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01743 0.43473 4.05405
11 3KU0 ADE 0.02465 0.4145 4.05405
12 1GEG GLC 0.04972 0.40309 4.05405
13 2Q8H TF4 0.00862 0.44156 4.5045
14 2Z9I GLY ALA THR VAL 0.02593 0.41727 4.5045
15 4TV1 36M 0.0344 0.40504 4.5045
16 3L4N GSH 0.004983 0.45136 4.72441
17 5V4R MGT 0.01709 0.42243 6.17284
18 4X8D AVI 0.02888 0.41112 6.75676
19 4R29 SAM 0.02778 0.40212 6.75676
20 4LH7 NMN 0.0213 0.4176 7.65766
21 5UGW GSH 0.000303 0.53002 8.57143
22 2VWA PTY 0.02911 0.42013 8.91089
23 3TDC 0EU 0.002609 0.42295 9.45946
24 5F05 GSH 0.005292 0.4384 10.3774
25 5KQA GSH 0.00103 0.48652 10.6061
26 4TR1 GSH 0.006358 0.44599 10.8696
27 3B9Z CO2 0.02457 0.42274 11.2613
28 3GX0 GDS 0.003641 0.42229 11.6279
29 5ECP GSH 0.012 0.41653 11.7117
30 3RV5 DXC 0.001629 0.46512 12.3596
31 4ZB6 GDS 0.002051 0.4262 12.6126
32 2JAC GSH 0.002175 0.46861 12.7273
33 3WYW GSH 0.002693 0.46362 13.4259
34 3ZPG 5GP 0.00678 0.43508 16.6667
35 4RJD TFP 0.0331 0.40593 16.6667
36 4PNG GSF 0.003597 0.45173 30.6306
37 5F06 GSH 0.01025 0.42397 34.7222
38 3ISO GSH 0.00002098 0.57805 42.6605
39 5GZZ GSH 0.0005267 0.50484 45.4128
40 5H5L GSH 0.00008184 0.52905 49.0099
41 1PD2 GSH 0.0000005873 0.41507 49.7487
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) Sequence Similarity
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