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Receptor
PDB id Resolution Class Description Source Keywords
3VPQ 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF BOMBYX MORI SIGMA-CLASS GLUTATHIONE TRA IN COMPLEX WITH GLUTATHIONE BOMBYX MORI ALPHA/BETA-BARREL TRANSFERASE GLUTATHIONE
Ref.: CRYSTAL STRUCTURE OF A BOMBYX MORI SIGMA-CLASS GLUT TRANSFERASE EXHIBITING PROSTAGLANDIN E SYNTHASE ACT BIOCHIM.BIOPHYS.ACTA V.1830 3711 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGO A:303;
A:302;
A:311;
A:308;
A:310;
A:312;
A:305;
A:309;
A:307;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
76.094 C3 H8 O2 C[C@@...
PEG A:306;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
GSH A:301;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
1PE A:313;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VPQ 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF BOMBYX MORI SIGMA-CLASS GLUTATHIONE TRA IN COMPLEX WITH GLUTATHIONE BOMBYX MORI ALPHA/BETA-BARREL TRANSFERASE GLUTATHIONE
Ref.: CRYSTAL STRUCTURE OF A BOMBYX MORI SIGMA-CLASS GLUT TRANSFERASE EXHIBITING PROSTAGLANDIN E SYNTHASE ACT BIOCHIM.BIOPHYS.ACTA V.1830 3711 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 3VPQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3VPQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3VPQ - 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 : 3VPQ; Ligand: GSH; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 3vpq.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2JAC GSH None
2 4RF2 NAP None
3 5J3R GSH 1.47783
4 5B4T 3HR 1.96078
5 5B4T NAD 1.96078
6 1X1T NAD 1.96078
7 4WP9 ZDA 2.25989
8 5Z2L NDP 2.45098
9 6GAS FAD 2.45098
10 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 2.63158
11 5UUO GSH 2.94118
12 3IQE F42 2.94118
13 2ZE7 DST 2.94118
14 3OID NDP 2.94118
15 2WUL GSH 3.38983
16 5XC5 GTP 3.40909
17 1ZEM NAD 3.43137
18 4ZCC FAD 3.92157
19 4ZCC NAI 3.92157
20 1E6W NAD 3.92157
21 3L4N GSH 3.93701
22 5FHI GSH 4.41176
23 3C8E GSH 4.41176
24 3A06 NDP 4.41176
25 3WQD PLP 999 4.90196
26 4V15 PLP 5.39216
27 4F0B GDS 5.88235
28 4G19 GSH 5.88235
29 1A27 NAP 5.88235
30 3N5O GSH 6.86275
31 6GCB GSH 6.86275
32 6F68 GSH 6.86275
33 6F68 4EU 6.86275
34 5FEU NAP 6.86275
35 5A89 FMN 7.69231
36 5A89 ADP 7.69231
37 5KQA GSH 8.33333
38 4XT0 GSH 8.82353
39 3RHC GSH 8.84956
40 2WCI GSH 8.88889
41 4TR1 GSH 9.78261
42 5F05 GSH 9.80392
43 1K0D GSH 10.2941
44 5F06 GSH 10.2941
45 4ZB8 GDS 10.2941
46 2V6K TGG 10.2941
47 4ZB6 GDS 10.2941
48 4OEV OXL 10.7843
49 2YCD GTB 11.2745
50 3GX0 GDS 11.2745
51 4AGS GSH 11.2745
52 2Q2V NAD 11.2745
53 5WUW NAP 11.7647
54 6CUZ FEV 11.7647
55 3WD6 GSH 14.2157
56 4ITU NAI 14.2157
57 5ECP GSH 15.1961
58 3WYW GSH 16.6667
59 4G10 GSH 17.1569
60 1NNU NAD 18.3333
61 1NNU TCT 18.3333
62 4ZBA GDS 29.902
63 4PNG GSF 30.3922
64 3ISO GSH 43.1373
65 5GZZ GSH 43.578
66 5YWX GSH 50
67 5YWX 93C 50
Pocket No.: 2; Query (leader) PDB : 3VPQ; 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: 3vpq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VPQ; 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: 3) in the query (biounit: 3vpq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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