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 236 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 35 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 (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
44 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
45 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
47 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
51 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
55 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
56 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
57 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
60 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
61 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
62 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
63 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
64 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
65 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
66 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
67 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
68 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
69 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
71 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
73 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
74 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
75 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
77 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
78 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
79 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
80 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
81 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
82 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
83 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 3ISO; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3iso.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ISO; Ligand: GSH; Similar sites found: 43
This union binding pocket(no: 2) in the query (biounit: 3iso.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RHC GSH 0.005196 0.42503 None
2 1R5A GTS 0.005012 0.42645 1.37615
3 4K26 NDP 0.03857 0.40689 1.37615
4 1V2A GTS 0.004029 0.42525 2.38095
5 1OYJ GSH 0.005577 0.41733 2.75229
6 3EPO MP5 0.02197 0.40531 3.21101
7 2V6K TGG 0.008574 0.42607 3.27103
8 2IMI GSH 0.001444 0.4659 3.66972
9 2WCI GSH 0.003168 0.40689 3.7037
10 3F6D GTX 0.0007306 0.48083 6.42202
11 2WUL GSH 0.009063 0.4108 7.62712
12 1PN9 GTX 0.0008153 0.4803 7.6555
13 1JLV GSH 0.003605 0.43312 7.6555
14 3IBH GSH 0.02245 0.40677 8.25688
15 3TWO NDP 0.0473 0.4058 9.17431
16 4RI6 GSH 0.01483 0.40121 9.30233
17 1K0D GSH 0.006077 0.43102 9.63303
18 2C3Q GTX 0.001515 0.45625 10.0917
19 4PNG GSF 0.002011 0.44612 10.0917
20 1GWC GTX 0.0006333 0.42985 10.0917
21 3VWX GSH 0.007709 0.41391 10.5505
22 5UQW GDP 0.0358 0.40064 10.582
23 5ECP GSH 0.001054 0.4424 11.4679
24 5LOL GSH 0.002613 0.43937 13.4884
25 2C80 GTX 0.00005529 0.56689 23.6967
26 4YH2 GSH 0.003783 0.43189 28.4404
27 2PVQ GSH 0.02023 0.40458 30.3483
28 1N2A GTS 0.0087 0.42005 30.8458
29 1AXD GGL CYW GLY 0.001283 0.4391 35.4067
30 1U3I GSH 0.000005278 0.56659 35.545
31 4IS0 1R4 0.02047 0.41296 36.6972
32 4IS0 GDS 0.01517 0.41296 36.6972
33 2HNL GSH 0.0000006566 0.61783 39.4495
34 1VF1 GSH 0.000172 0.51229 40.367
35 3IK7 BOB 0.00001331 0.45778 40.367
36 1ZL9 GSH 0.00000613 0.52246 41.5459
37 2GSQ GBI 0.00003095 0.40931 42.5743
38 1YDK GTX 0.00002098 0.57805 42.6605
39 1ML6 GBX 0.00001765 0.6039 43.1193
40 1M0U GSH 0.000005672 0.56426 43.1193
41 3VPQ GSH 0.00000004612 0.61638 43.1373
42 2AAW GTX 0.0000002735 0.66349 44.0367
43 1PD2 GSH 0.0000001182 0.62018 44.7236
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