Receptor
PDB id Resolution Class Description Source Keywords
5H5L 2 Å EC: 2.-.-.- STRUCTURE OF PROSTAGLANDIN SYNTHASE D OF NILAPARVATA LUGENS NILAPARVATA LUGENS GLUTATHIONE LEPIDOPTERA PROSTAGLANDIN PROSTAGLANDIN SYNTHTRANSFERASE
Ref.: MOLECULAR STRUCTURE OF A PROSTAGLANDIN D SYNTHASE R GLUTATHIONE FROM THE BROWN PLANTHOPPER, NILAPARVATA BIOCHEM. BIOPHYS. RES. V. 492 166 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
PEG A:302;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
EDO B:302;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H5L 2 Å EC: 2.-.-.- STRUCTURE OF PROSTAGLANDIN SYNTHASE D OF NILAPARVATA LUGENS NILAPARVATA LUGENS GLUTATHIONE LEPIDOPTERA PROSTAGLANDIN PROSTAGLANDIN SYNTHTRANSFERASE
Ref.: MOLECULAR STRUCTURE OF A PROSTAGLANDIN D SYNTHASE R GLUTATHIONE FROM THE BROWN PLANTHOPPER, NILAPARVATA BIOCHEM. BIOPHYS. RES. V. 492 166 2017 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5H5L - 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 211 families.
1 5H5L - 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 : 5H5L; 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: 5h5l.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H5L; Ligand: GSH; Similar sites found: 51
This union binding pocket(no: 2) in the query (biounit: 5h5l.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RHC GSH 0.0007092 0.4477 None
2 2DSA GSH 0.000176 0.50889 2.9703
3 2DSA HPX 0.0001614 0.50889 2.9703
4 2WUL GSH 0.00539 0.4099 3.38983
5 1V2A GTS 0.0004087 0.44063 5.94059
6 5KQA GSH 0.0009074 0.46411 6.81818
7 2JAC GSH 0.0005956 0.42248 7.27273
8 1PN9 GTX 0.00007328 0.51483 8.41584
9 1JLV GSH 0.0001591 0.47752 8.41584
10 1OYJ GSH 0.0002498 0.44839 8.91089
11 5ECP GSH 0.001582 0.44127 9.90099
12 3F6D GTX 0.00002254 0.53684 10.396
13 5A4W QCT 0.0001547 0.5336 10.396
14 2VO4 GTB 0.0002801 0.49517 10.396
15 4ZB6 GDS 0.00001246 0.55937 12.8713
16 4RI6 GSH 0.00001482 0.52227 13.3663
17 3L4N GSH 0.000502 0.4772 13.3858
18 1K0D GSH 0.0001824 0.49082 13.8614
19 1GWC GTX 0.0001359 0.48831 14.8515
20 4ZBA GDS 0.00002169 0.4085 16.8317
21 4AGS GSH 0.001428 0.42496 26.7327
22 2ZE7 AMP 0.0244 0.40095 26.7327
23 2ZE7 DST 0.0271 0.40005 26.7327
24 5LOL GSH 0.000009897 0.47342 28.7129
25 1XW6 GSH 0.00001452 0.58164 30.6931
26 2C3Q GTX 0.001002 0.4506 30.6931
27 3IBH GSH 0.04046 0.40869 31.1881
28 1AXD GGL CYW GLY 0.000005142 0.57213 32.1782
29 2IMI GSH 0.00005352 0.51885 33.6634
30 1N2A GTS 0.0004225 0.47091 33.8308
31 4PNG GSF 0.0001594 0.47729 36.1386
32 2V6K TGG 0.0002664 0.48782 36.6337
33 4YH2 GSH 0.00009944 0.48641 36.6337
34 3VWX GSH 0.0000462 0.49176 38.6139
35 1B4P GPS 0.02748 0.41594 40.099
36 1DUG GSH 0.00004421 0.55384 41.5842
37 5GZZ GSH 0.0002386 0.4284 41.5842
38 3O76 GTB 0.00000009288 0.65106 42.0792
39 1GSU GTX 0.00001168 0.54461 42.5743
40 3GST GPR 0.000008991 0.57298 43.0693
41 3IE3 N11 0.0000001143 0.47777 44.0594
42 3IE3 GSH 0.0000001143 0.47777 44.0594
43 2FHE GSH 0.000004003 0.52236 44.5545
44 2GSR GTS 0.00000003837 0.63861 45.5446
45 5AN1 GSH 0.00001022 0.48854 46.5347
46 2C4J GSO 0.00001908 0.54798 47.0297
47 1ML6 GBX 0.0001339 0.53804 47.5248
48 2AAW GTX 0.000001472 0.59943 48.0198
49 1YDK GTX 0.00008184 0.52905 49.0099
50 1TU7 GSH 0.00000006591 0.65092 49.505
51 1VF1 GSH 0.01019 0.43862 49.505
52 2C80 GTX 0.0000006943 0.64456 50
53 1U3I GSH 0.00000613 0.57906 50
54 3IK7 BOB 0.0001963 0.49181 50
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