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Receptor
PDB id Resolution Class Description Source Keywords
3ISO 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 26 KDA GST OF CLONORCHIS SINENSIS IN P3 SYMMETRY CLONORCHIS SINENSIS GST TRANSFERASE
Ref.: A HISTIDINE SUBSTITUTION CONFERS METAL BINDING AFFI SCHISTOSOMA JAPONICUM GLUTATHIONE S-TRANSFERASE. PROTEIN EXPR.PURIF. V. 73 74 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:219;
B:219;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:221;
A:222;
A:223;
A:224;
A:225;
B:221;
B:222;
B:223;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:220;
B:220;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ISO 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF 26 KDA GST OF CLONORCHIS SINENSIS IN P3 SYMMETRY CLONORCHIS SINENSIS GST TRANSFERASE
Ref.: A HISTIDINE SUBSTITUTION CONFERS METAL BINDING AFFI SCHISTOSOMA JAPONICUM GLUTATHIONE S-TRANSFERASE. PROTEIN EXPR.PURIF. V. 73 74 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
9 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (76)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
19 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 3GSS Ki = 1.5 uM GSH EAA n/a n/a
22 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
25 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
28 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
30 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
31 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 5J41 Ki = 199 uM 3LF GSH n/a n/a
36 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
38 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
41 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
49 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
51 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
52 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
53 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
55 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
56 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
57 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
60 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
62 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
63 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
64 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
65 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
66 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
67 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
68 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
69 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
71 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
73 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
75 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 : 3ISO; Ligand: GSH; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 3iso.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH None
2 1R5A GTS 1.37615
3 3RC1 NAP 1.37615
4 3RFV 15L 2.29358
5 1V2A GTS 2.38095
6 4ZB8 GDS 2.75229
7 1OYJ GSH 2.75229
8 3EPO MP5 3.21101
9 4AGS GSH 3.21101
10 2V6K TGG 3.27103
11 3GPO APR 3.57143
12 2IMI GSH 3.66972
13 1U3U NAD 3.66972
14 1U3U BNF 3.66972
15 2WCI GSH 3.7037
16 5NC1 NAG 4.12844
17 3F6D GTX 6.42202
18 5ECS GSH 6.42202
19 2VO4 GTB 6.88073
20 2WUL GSH 7.62712
21 1PN9 GTX 7.6555
22 1JLV GSH 7.6555
23 3IBH GSH 8.25688
24 3GX0 GDS 8.37209
25 3TWO NDP 9.17431
26 4RI6 GSH 9.30233
27 1K0D GSH 9.63303
28 4XT0 GSH 9.63303
29 4PNG GSF 10.0917
30 1GWC GTX 10.0917
31 2C3Q GTX 10.0917
32 3VWX GSH 10.5505
33 5ECP GSH 11.4679
34 6F05 GTS 13.0233
35 5LOL GSH 13.4884
36 5M3E APR 14.5455
37 4HA6 FAD 16.9725
38 6F70 GSH 19.2661
39 5A4W QCT 23.5849
40 2C80 GTX 23.6967
41 6EP7 GSH 24.7706
42 4YH2 GSH 28.4404
43 5ZWP GSH 28.8462
44 5G5F GSH 29.3578
45 2DSA HPX 30.0493
46 2DSA GSH 30.0493
47 1N2A GTS 30.8458
48 4ZBA GDS 33.0275
49 4ZB6 GDS 34.4037
50 1AXD GGL CYW GLY 35.4067
51 1U3I GSH 35.545
52 4IS0 GDS 36.6972
53 4IS0 1R4 36.6972
54 2HNL GSH 39.4495
55 1VF1 GSH 40.367
56 3IK7 BOB 40.367
57 1ZL9 GSH 41.5459
58 2GSQ GBI 42.5743
59 1YDK GTX 42.6605
60 1ML6 GBX 43.1193
61 1M0U GSH 43.1193
62 3VPQ GSH 43.1373
63 2AAW GTX 44.0367
64 5YWX 93C 44.4444
65 5YWX GSH 44.4444
66 1PD2 GSH 44.7236
67 3O76 GTB 48.8038
Pocket No.: 2; Query (leader) PDB : 3ISO; Ligand: GSH; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3iso.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4K26 NDP 1.37615
2 5K6A NAP 2.75229
3 6HL8 GUA 4.58716
4 1FW1 GSH 6.01852
5 5UQW GDP 10.582
6 2PVQ GSH 30.3483
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