Receptor
PDB id Resolution Class Description Source Keywords
1PD2 2.3 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE WITH GLUTATHIONE RATTUS NORVEGICUS HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE PGDS GST SIGMA-CLALIGASE
Ref.: CLONING AND CRYSTAL STRUCTURE OF HEMATOPOIETIC PROS D SYNTHASE. CELL(CAMBRIDGE,MASS.) V. 90 1085 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH 1:301;
2:302;
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
1PD2 2.3 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE WITH GLUTATHIONE RATTUS NORVEGICUS HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE PGDS GST SIGMA-CLALIGASE
Ref.: CLONING AND CRYSTAL STRUCTURE OF HEMATOPOIETIC PROS D SYNTHASE. CELL(CAMBRIDGE,MASS.) V. 90 1085 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
2 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
3 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
5 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
6 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
9 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
10 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
11 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
13 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
16 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
17 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
19 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
21 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
22 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 2GSQ - GBI C17 H22 I N3 O6 S c1cc(cc(c1....
10 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
11 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 5YWX Kd = 0.14 nM 93C C20 H17 N5 O2 c1ccnc(c1)....
13 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
14 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
16 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
17 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
20 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
21 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
22 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
23 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
24 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
25 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
26 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
27 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
28 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
30 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
32 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
33 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
34 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 1PD2 - 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 : 1PD2; Ligand: GSH; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1pd2.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1TU7 GSH 46.7337
Pocket No.: 2; Query (leader) PDB : 1PD2; 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: 1pd2.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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