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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 269 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 237 families.
1 5H5L - 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 : 5H5L; Ligand: GSH; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 5h5l.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH None
2 2IMF TOM 2.47525
3 2IMF GSH 2.47525
4 3HAZ FAD 2.47525
5 2DSA GSH 2.9703
6 2DSA HPX 2.9703
7 1UJ2 C5P 2.9703
8 1M7G ADP 2.9703
9 1M7G ADX 2.9703
10 1R4W GSH 2.9703
11 2WUL GSH 3.38983
12 5O4F 8VE 3.46535
13 1R5A GTS 3.9604
14 4B7X NAP 4.9505
15 1V2A GTS 5.94059
16 4USS GSH 5.94059
17 6F70 GSH 6.43564
18 5KQA GSH 6.81818
19 2JAC GSH 7.27273
20 2WCI GSH 7.40741
21 5ZWP GSH 7.42574
22 1PN9 GTX 8.41584
23 1JLV GSH 8.41584
24 4XT0 GSH 8.41584
25 5J3R GSH 8.41584
26 1OYJ GSH 8.91089
27 1FW1 GSH 8.91089
28 5G5F GSH 8.91089
29 6CEP NAD 8.91089
30 6CEP OXM 8.91089
31 6EP7 GSH 9.40594
32 5ECS GSH 9.90099
33 5ECP GSH 9.90099
34 3F6D GTX 10.396
35 5A4W QCT 10.396
36 2VO4 GTB 10.396
37 2H8Z FMN 11.3861
38 2H8Z 8CM 11.3861
39 3GX0 GDS 11.8812
40 4ZB8 GDS 12.8713
41 4ZB6 GDS 12.8713
42 4RI6 GSH 13.3663
43 3L4N GSH 13.3858
44 1K0D GSH 13.8614
45 1GWC GTX 14.8515
46 4TR1 GSH 15.2174
47 4ZBA GDS 16.8317
48 2PVQ GSH 20.398
49 4AGS GSH 26.7327
50 2ZE7 AMP 26.7327
51 5LOL GSH 28.7129
52 2C3Q GTX 30.6931
53 1XW6 GSH 30.6931
54 3IBH GSH 31.1881
55 1AXD GGL CYW GLY 32.1782
56 2IMI GSH 33.6634
57 1N2A GTS 33.8308
58 4WR4 GSH 35.6436
59 4PNG GSF 36.1386
60 4YH2 GSH 36.6337
61 2V6K TGG 36.6337
62 3VWX GSH 38.6139
63 6F05 GTS 39.604
64 1B4P GPS 40.099
65 4IS0 1R4 40.5941
66 4IS0 GDS 40.5941
67 5GZZ GSH 41.5842
68 1DUG GSH 41.5842
69 3O76 GTB 42.0792
70 1GSU GTX 42.5743
71 3GST GPR 43.0693
72 3IE3 GSH 44.0594
73 3IE3 N11 44.0594
74 2FHE GSH 44.5545
75 2GSR GTS 45.5446
76 5AN1 GSH 46.5347
77 2C4J GSO 47.0297
78 1ML6 GBX 47.5248
79 2AAW GTX 48.0198
80 1YDK GTX 49.0099
81 1TU7 GSH 49.505
82 1VF1 GSH 49.505
83 1U3I GSH 50
84 3IK7 BOB 50
Pocket No.: 2; Query (leader) PDB : 5H5L; Ligand: GSH; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 5h5l.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1K4M CIT 3.46535
2 1R6T TYM 3.46535
3 2ZE7 DST 26.7327
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