Receptor
PDB id Resolution Class Description Source Keywords
3N5O 1.85 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PUTATIVE GLUTATHIONE TRANSFERASE FROM COCCIDIOIDES IMMITIS BOUND TO GLUTATHIONE COCCIDIOIDES IMMITIS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SGST GLUTATHIONE TRANSFERASE PATHOGENIC FUNGUS COCCIDIOIDOMYCOSIS VALLEY FEVER MENINGITIS
Ref.: STRUCTURES OF A PUTATIVE ZETA-CLASS GLUTATHIONE S-TRANSFERASE FROM THE PATHOGENIC FUNGUS COCCIDIOID IMMITIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1038 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:232;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
SO4 A:233;
B:233;
B:693;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N5O 1.85 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PUTATIVE GLUTATHIONE TRANSFERASE FROM COCCIDIOIDES IMMITIS BOUND TO GLUTATHIONE COCCIDIOIDES IMMITIS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SGST GLUTATHIONE TRANSFERASE PATHOGENIC FUNGUS COCCIDIOIDOMYCOSIS VALLEY FEVER MENINGITIS
Ref.: STRUCTURES OF A PUTATIVE ZETA-CLASS GLUTATHIONE S-TRANSFERASE FROM THE PATHOGENIC FUNGUS COCCIDIOID IMMITIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1038 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 3N5O - 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 277 families.
1 3N5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FW1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
3 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3N5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 53
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N5O; Ligand: GSH; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3n5o.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3VWX GSH 8.10811
2 4AGS GSH 9.78723
3 4AGS GSH 9.78723
4 4AGS GSH 9.78723
5 4AGS GSH 9.78723
Pocket No.: 2; Query (leader) PDB : 3N5O; 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: 3n5o.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3N5O; Ligand: GSH; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 3n5o.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3VWX GSH 8.10811
2 3VWX GSH 8.10811
3 4AGS GSH 9.78723
4 4AGS GSH 9.78723
5 4AGS GSH 9.78723
6 4AGS GSH 9.78723
7 4RI6 GSH 32.093
8 4RI6 GSH 32.093
9 4YH2 GSH 34.2342
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