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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;
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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: 87
This union binding pocket(no: 1) in the query (biounit: 1pd2.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2DSA HPX None
2 2DSA GSH None
3 5ECS GSH 2.01005
4 5J3R GSH 2.01005
5 2JAC GSH 2.72727
6 4UDG NDG 3.01508
7 4UDK BMA NDG 3.01508
8 3L4N GSH 3.14961
9 5G5F GSH 3.51759
10 2OYS FMN 3.51759
11 5KQA GSH 3.78788
12 4D7E FAD 5.02513
13 3RHC GSH 5.30973
14 6F68 4EU 6.53266
15 6F68 GSH 6.53266
16 1R5A GTS 6.53266
17 3O9Z AKG 6.53266
18 3O9Z NAD 6.53266
19 2WUL GSH 6.77966
20 6F70 GSH 7.03518
21 5WKC FAD 7.03518
22 3GX0 GDS 7.53769
23 5ZWP GSH 8.0402
24 5UUO GSH 8.54271
25 2C3Q GTX 8.54271
26 3F6D GTX 9.04523
27 5A4W QCT 9.04523
28 5LOL GSH 9.54774
29 1FW1 GSH 10.0503
30 5F06 GSH 10.0503
31 5F05 GSH 10.0503
32 2WCI GSH 10.3704
33 4XT0 GSH 11.0553
34 5ECP GSH 11.0553
35 4F0B GDS 11.5578
36 2V6K TGG 11.5578
37 4ZB8 GDS 13.0653
38 3C8E GSH 13.5678
39 1AXD GGL CYW GLY 13.5678
40 4USS GSH 13.5678
41 1GWC GTX 14.0704
42 1V2A GTS 14.5729
43 3VWX GSH 15.0754
44 4ZB6 GDS 15.0754
45 4G19 GSH 15.0754
46 3N5O GSH 15.5779
47 4AGS GSH 15.5779
48 1K0D GSH 16.5829
49 4ZBA GDS 17.0854
50 4IS0 GDS 17.5879
51 4IS0 1R4 17.5879
52 1OYJ GSH 18.1818
53 2IMI GSH 20.1005
54 4G10 GSH 20.603
55 1JLV GSH 23.1156
56 1N2A GTS 23.3831
57 4RI6 GSH 25.6281
58 1PN9 GTX 26.1307
59 6F05 GTS 26.1307
60 5FHI GSH 27.6382
61 4PNG GSF 28.1407
62 3IBH GSH 30.1508
63 2VO4 GTB 31.6583
64 6EP7 GSH 33.6683
65 3WD6 GSH 34.1709
66 3WYW GSH 36.6834
67 6GCB GSH 36.6834
68 2YCD GTB 37.1859
69 4WR4 GSH 37.2951
70 4YH2 GSH 38.191
71 1DUG GSH 40.1709
72 5AN1 GSH 41.206
73 2PVQ GSH 41.206
74 5GZZ GSH 43.1193
75 3ISO GSH 44.7236
76 1B4P GPS 44.7236
77 2FHE GSH 44.7236
78 3GST GPR 45.7286
79 1TU7 GSH 46.7337
80 1GSU GTX 47.2362
81 2C4J GSO 47.2362
82 2GSR GTS 48.2412
83 3IE3 GSH 48.2412
84 3IE3 N11 48.2412
85 1XW6 GSH 48.2412
86 1ML6 GBX 49.7487
87 1YDK GTX 49.7487
Pocket No.: 2; Query (leader) PDB : 1PD2; Ligand: GSH; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1pd2.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6EGU 43Y 2.51256
2 2IMF TOM 3.01508
3 2IMF GSH 3.01508
4 6E2O S0L 3.51759
5 3IS2 FAD 3.8961
6 6CI9 NAP 4.0201
7 3A06 NDP 4.0201
8 4CQM NAP 4.0201
9 3D72 FAD 4.02685
10 4V15 PLP 4.52261
11 5GT9 NAP 4.52261
12 1R4W GSH 5.02513
13 3FWN ATR 6.53266
14 1T9D FAD 7.03518
15 12AS AMP 8.54271
16 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 9.47368
17 1E6W NAD 15.5779
18 1E3W NAD 15.5779
19 4TR1 GSH 22.8261
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