Receptor
PDB id Resolution Class Description Source Keywords
2IMI 1.4 Å EC: 2.5.1.18 STRUCTURES OF AN INSECT EPSILON-CLASS GLUTATHIONE S- TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAMBIAE: E VIDENCE FOR HIGH DDT-DETOXIFYING ACTIVITY ANOPHELES GAMBIAE EPSILON-CLASS GLUTATHIONE; S-TRANSFERASE
Ref.: STRUCTURE OF AN INSECT EPSILON CLASS GLUTATHIONE S-TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAMBIAE PROVIDES AN EXPLANATION FOR THE HIGH DDT-DETOXIFYING ACTIVITY J.STRUCT.BIOL. V. 164 228 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:224;
B:226;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IMI 1.4 Å EC: 2.5.1.18 STRUCTURES OF AN INSECT EPSILON-CLASS GLUTATHIONE S- TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAMBIAE: E VIDENCE FOR HIGH DDT-DETOXIFYING ACTIVITY ANOPHELES GAMBIAE EPSILON-CLASS GLUTATHIONE; S-TRANSFERASE
Ref.: STRUCTURE OF AN INSECT EPSILON CLASS GLUTATHIONE S-TRANSFERASE FROM THE MALARIA VECTOR ANOPHELES GAMBIAE PROVIDES AN EXPLANATION FOR THE HIGH DDT-DETOXIFYING ACTIVITY J.STRUCT.BIOL. V. 164 228 2008
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3VWX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4PNF - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4YH2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1V2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
10 1JLV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
14 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 3G7J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 3F6D - GTX C16 H30 N3 O6 S CCCCCCSC[C....
17 3F63 - 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 : 2IMI; 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: 2imi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IMI; Ligand: GSH; Similar sites found: 33
This union binding pocket(no: 2) in the query (biounit: 2imi.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OWK NGA 0.02159 0.40722 1.44928
2 5N53 8NB 0.02107 0.40378 2.5641
3 3ISO GSH 0.001444 0.4659 3.66972
4 2WCI GSH 0.0001684 0.51669 3.7037
5 4G19 GSH 0.0002305 0.48245 4.97738
6 3O94 NCA 0.01003 0.42449 5.21327
7 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.007406 0.40797 5.26316
8 1WRA PC 0.01716 0.41379 6.78733
9 2WUL GSH 0.0009804 0.46398 8.47458
10 3N5O GSH 0.0000003618 0.5744 10.4072
11 3L4N GSH 0.000003836 0.59847 11.0236
12 2JAC GSH 0.0000003836 0.65637 11.8182
13 4AGS GSH 0.00000004102 0.69101 12.6697
14 4TR1 GSH 0.00001337 0.56962 16.3043
15 1PD2 GSH 0.00001814 0.4377 20.1005
16 5KQA GSH 0.000002861 0.6095 20.4545
17 2V6K TGG 0.0000004568 0.57026 21.028
18 3RHC GSH 0.00005929 0.45187 23.8938
19 1K0D GSH 0.00001409 0.51129 24.8869
20 5GZZ GSH 0.00104 0.47252 30.2752
21 3C8E GSH 0.000005793 0.5572 30.3167
22 2ON5 GSH 0.00001492 0.56175 30.5825
23 3W8S GSH 0.000007756 0.58287 31.068
24 2YCD GTB 0.0002937 0.47754 32.5792
25 4ZBA GDS 0.000007047 0.45344 32.5792
26 5H5L GSH 0.00005352 0.51885 33.6634
27 4F0B GDS 0.00007066 0.46302 33.9367
28 5ECP GSH 0.00004177 0.51711 34.3891
29 5F05 GSH 0.0000001165 0.64635 34.9057
30 3GX0 GDS 0.000005211 0.51592 35.3488
31 5F06 GSH 0.000001679 0.59085 37.5
32 3WD6 GSH 0.0000002502 0.66108 38.009
33 4ZB6 GDS 0.000003127 0.50355 42.9864
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