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 (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
2 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
4 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
5 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
8 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
9 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
10 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
12 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
15 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
16 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
18 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
20 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
21 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1M0U - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1GSQ - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 5H5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1ZL9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3W8S - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2VD1 ic50 = 0.138 uM D28 C17 H13 F N2 O3 S Cc1cc(ccc1....
7 4EC0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 5AIX Kd = 0.17 uM KRX C20 H22 F3 N3 O2 COc1cccc(c....
9 2CVD Kd = 0.8 uM HQL C22 H27 N5 O c1ccc(cc1)....
10 3VI7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 4EDY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 4EE0 - GSF C10 H17 N3 O8 S C(CC(=O)N[....
13 5AIS Kd = 0.57 uM CWC C19 H22 N4 O CN(C)CCCC(....
14 2VCX ic50 = 0.021 uM D26 C12 H9 N3 S c1ccc(cc1)....
15 3VI5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 5AIV Kd = 0.65 uM M1W C15 H16 N4 O3 COCCCNC(=O....
17 1V40 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1IYI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 2VCW ic50 = 890 uM ZZA C10 H8 N2 O2 c1ccc(cc1)....
20 2VCZ - VC3 C9 H7 N3 O2 c1cc(ccc1c....
21 4EDZ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 3EE2 ic50 ~ 65 uM NZO C14 H11 N3 O3 S COC(=O)Nc1....
23 1IYH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 2VD0 ic50 = 11.6 uM D27 C18 H17 N O5 COc1ccc(cc....
25 2VCQ ic50 = 0.92 uM D25 C12 H9 N3 O c1ccc(cc1)....
26 3VPQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1PD2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 : 1PD2; 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: 1pd2.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PD2; Ligand: GSH; Similar sites found: 54
This union binding pocket(no: 2) in the query (biounit: 1pd2.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JAC GSH 0.0009268 0.45166 2.72727
2 3L4N GSH 0.0004991 0.45467 3.14961
3 5KQA GSH 0.002543 0.42968 3.78788
4 3RHC GSH 0.0002338 0.44621 5.30973
5 1R5A GTS 0.00004879 0.47366 6.53266
6 3GX0 GDS 0.00008342 0.40296 7.53769
7 2C3Q GTX 0.000113 0.43997 8.54271
8 3F6D GTX 0.000003781 0.45513 9.04523
9 5LOL GSH 0.00001713 0.54088 9.54774
10 5F05 GSH 0.00005957 0.45967 10.0503
11 1FW1 GSH 0.0001346 0.42556 10.0503
12 5F06 GSH 0.0007113 0.41855 10.0503
13 2WCI GSH 0.006455 0.40592 10.3704
14 5ECP GSH 0.0002002 0.43584 11.0553
15 4F0B GDS 0.00002757 0.40733 11.5578
16 1AXD GGL CYW GLY 0.000002842 0.54052 13.5678
17 3C8E GSH 0.00008492 0.4458 13.5678
18 4USS GSH 0.0005707 0.44147 13.5678
19 1GWC GTX 0.00001185 0.48379 14.0704
20 1V2A GTS 0.0002336 0.47029 14.5729
21 3VWX GSH 0.00004202 0.49028 15.0754
22 4ZB6 GDS 0.000001408 0.43525 15.0754
23 4G19 GSH 0.0009378 0.40541 15.0754
24 4AGS GSH 0.0006954 0.43773 15.5779
25 3N5O GSH 0.00008847 0.41017 15.5779
26 1K0D GSH 0.00003878 0.54793 16.5829
27 4IS0 GDS 0.0001927 0.4022 17.5879
28 1OYJ GSH 0.00002667 0.51447 18.1818
29 2IMI GSH 0.00001814 0.4377 20.1005
30 1JLV GSH 0.00004295 0.47682 23.1156
31 1N2A GTS 0.0004802 0.48562 23.3831
32 4RI6 GSH 0.00001938 0.49135 25.6281
33 1PN9 GTX 0.00000665 0.59211 26.1307
34 4PNG GSF 0.00007429 0.46755 28.1407
35 3IBH GSH 0.00008381 0.4038 30.1508
36 3WD6 GSH 0.00006958 0.49518 34.1709
37 3WYW GSH 0.00002071 0.50332 36.6834
38 2YCD GTB 0.00002813 0.46153 37.1859
39 4YH2 GSH 0.00005175 0.47364 38.191
40 1DUG GSH 0.000005391 0.62723 40.1709
41 5AN1 GSH 0.0000001091 0.64524 41.206
42 5GZZ GSH 0.00001946 0.53268 43.1193
43 3ISO GSH 0.0000001182 0.62018 44.7236
44 2FHE GSH 0.0000002405 0.60838 44.7236
45 1B4P GPS 0.000001888 0.46224 44.7236
46 3GST GPR 0.000000588 0.43548 45.7286
47 1TU7 GSH 0.000000001733 0.59758 46.7337
48 1GSU GTX 0.0000004465 0.51398 47.2362
49 2C4J GSO 0.0000002485 0.47233 47.2362
50 2GSR GTS 0.0000000009007 0.66727 48.2412
51 3IE3 N11 0.00000000585 0.45787 48.2412
52 3IE3 GSH 0.00000000585 0.45787 48.2412
53 1XW6 GSH 0.000000166 0.45745 48.2412
54 1YDK GTX 0.0000005873 0.41507 49.7487
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