Receptor
PDB id Resolution Class Description Source Keywords
2IMF 1.3 Å EC: 2.5.1.18 2-HYDROXYCHROMENE-2-CARBOXYLATE ISOMERASE: A KAPPA CLASS GLU S-TRANSFERASE FROM PSEUDOMONAS PUTIDA PSEUDOMONAS PUTIDA ISOMERASE GLUTATHIONE KGST KAPPA GST TRANSFERASE
Ref.: 2-HYDROXYCHROMENE-2-CARBOXYLIC ACID ISOMERASE: A KA GLUTATHIONE TRANSFERASE FROM PSEUDOMONAS PUTIDA. BIOCHEMISTRY V. 46 6710 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CXS A:312;
Invalid;
none;
submit data
221.317 C9 H19 N O3 S C1CCC...
GSH A:301;
Valid;
none;
Kd = 14 uM
307.323 C10 H17 N3 O6 S C(CC(...
PO4 A:306;
A:307;
A:308;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
TOM A:305;
Valid;
none;
submit data
206.195 C11 H10 O4 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IMF 1.3 Å EC: 2.5.1.18 2-HYDROXYCHROMENE-2-CARBOXYLATE ISOMERASE: A KAPPA CLASS GLU S-TRANSFERASE FROM PSEUDOMONAS PUTIDA PSEUDOMONAS PUTIDA ISOMERASE GLUTATHIONE KGST KAPPA GST TRANSFERASE
Ref.: 2-HYDROXYCHROMENE-2-CARBOXYLIC ACID ISOMERASE: A KA GLUTATHIONE TRANSFERASE FROM PSEUDOMONAS PUTIDA. BIOCHEMISTRY V. 46 6710 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2IME Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
2 2IMD Kd = 19 uM 2C2 C10 H8 O4 c1ccc2c(c1....
3 2IMF Kd = 14 uM 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
Ligand no: 2; Ligand: TOM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TOM 1 1
2 TOH 0.489796 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IMF; 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: 1) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IMF; 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: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IMF; Ligand: TOM; 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: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2IMF; Ligand: TOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2imf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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