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Receptor
PDB id Resolution Class Description Source Keywords
1VF1 1.77 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:2457;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VF1 1.77 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 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 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....
26 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
27 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
28 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
30 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
31 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
32 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 11GS Ki = 1.5 uM GSH EAA n/a n/a
3 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
4 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
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 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
20 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
21 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
22 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
26 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 51
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VF1; Ligand: GSH; Similar sites found with APoc: 32
This union binding pocket(no: 1) in the query (biounit: 1vf1.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 2YCD GTB 2.62009
2 4G19 GSH 3.05677
3 2WCI GSH 3.7037
4 5UUO GSH 3.93013
5 3C8E GSH 4.80349
6 5KQA GSH 5.30303
7 3RHC GSH 5.30973
8 2WUL GSH 5.9322
9 2OKK ABU 6.55022
10 6F68 4EU 7.86026
11 6F68 GSH 7.86026
12 3N29 GOL 8.29694
13 3L4N GSH 9.44882
14 5F05 GSH 10.3774
15 4ZB6 GDS 12.1076
16 5ECP GSH 12.5561
17 2JAC GSH 17.2727
18 4XT0 GSH 18.3406
19 4AGS GSH 19.214
20 3WYW GSH 21.7593
21 4TR1 GSH 27.1739
22 3GX0 GDS 29.7674
23 3WD6 GSH 31.441
24 1K0D GSH 31.441
25 5FHI GSH 31.8777
26 5F06 GSH 34.2593
27 3ISO GSH 40.367
28 4PNG GSF 42.7948
29 5GZZ GSH 45.4128
30 5H5L GSH 49.505
31 3W8S GSH 49.5146
32 2ON5 GSH 49.5146
Pocket No.: 2; Query (leader) PDB : 1VF1; Ligand: GSH; 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: 1vf1.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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