Receptor
PDB id Resolution Class Description Source Keywords
1J99 1.99 Å EC: 2.8.2.2 CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULFOTRANSFERASE IN COMPLEX WITH SUBSTRATE HOMO SAPIENS DEHYDROEPIANDOSTERONE SULFOTRANSFERASE DHEA
Ref.: CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULPHOTRANSFERASE IN COMPLEX WITH SUBSTRATE. BIOCHEM.J. V. 364 165 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AND A:401;
 Valid;
 none;
 submit data
288.424 C19 H28 O2 C[C@]...
HGI A:301;
A:302;
A:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
454.399 Hg I2 I[Hg]...
IOD A:300;
 Invalid;
 none;
 submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J99 1.99 Å EC: 2.8.2.2 CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULFOTRANSFERASE IN COMPLEX WITH SUBSTRATE HOMO SAPIENS DEHYDROEPIANDOSTERONE SULFOTRANSFERASE DHEA
Ref.: CRYSTAL STRUCTURE OF HUMAN DEHYDROEPIANDROSTERONE SULPHOTRANSFERASE IN COMPLEX WITH SUBSTRATE. BIOCHEM.J. V. 364 165 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J99 - AND C19 H28 O2 C[C@]12CC[....
2 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J99 - AND C19 H28 O2 C[C@]12CC[....
2 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QVU Ki = 283 uM NPO C6 H5 N O3 c1cc(ccc1[....
2 2D06 Ki = 83.2 uM EST C18 H24 O2 C[C@]12CC[....
3 3U3R - NPO C6 H5 N O3 c1cc(ccc1[....
4 3QVV Ki = 38 uM 3QV C10 H5 N O3 c1cc2c(cc1....
5 3U3O - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1Z29 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
7 1Z28 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3U3M - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3U3K - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1LS6 - NPO C6 H5 N O3 c1cc(ccc1[....
11 3BFX - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
12 4JVM ic50 = 33 nM XDI C15 H12 Br4 O2 CC(C)(c1cc....
13 1G3M ic50 ~ 0.15 nM PCQ C12 H6 Cl4 O2 c1c(cc(c(c....
14 1HY3 - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
15 4JVL - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4JVN ic50 = 23 nM YUG C12 H6 Br4 O2 c1cc(c(cc1....
17 2GWH - PCI C6 H Cl5 O c1(c(c(c(c....
18 1Q20 - PLO C21 H32 O2 CC(=O)[C@H....
19 1Q22 - AND C19 H28 O2 C[C@]12CC[....
20 1Q1Z - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
21 2ZYU - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
22 2ZYV - NPO C6 H5 N O3 c1cc(ccc1[....
23 2ZYT - PPS C10 H15 N5 O13 P2 S c1nc(c2c(n....
24 2ZVP - NPO C6 H5 N O3 c1cc(ccc1[....
25 2ZVQ - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2ZYW - NPO C6 H5 N O3 c1cc(ccc1[....
27 2ZPT - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1J99 - AND C19 H28 O2 C[C@]12CC[....
29 1EFH - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
30 2Z5F - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1AQU - EST C18 H24 O2 C[C@]12CC[....
32 1AQY - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1BO6 - A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AND; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 AND 1 1
2 PLO 0.52 1
3 CLR 0.44186 0.864865
4 HC9 0.44186 0.868421
5 HC3 0.436782 0.846154
6 HCD 0.436782 0.846154
7 HC2 0.436782 0.846154
8 2DC 0.431818 0.804878
9 0T9 0.430108 0.894737
10 L39 0.425532 0.85
11 ASD 0.413333 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: AND; Similar ligands found: 81
No: Ligand Similarity coefficient
1 5SD 0.9955
2 TES 0.9942
3 DHT 0.9940
4 AOX 0.9934
5 AOM 0.9911
6 FFA 0.9903
7 ANB 0.9896
8 AOI 0.9816
9 ANO 0.9753
10 NQ8 0.9744
11 AON 0.9736
12 BDT 0.9671
13 ESR 0.9601
14 6VW 0.9584
15 STR 0.9513
16 EST 0.9445
17 R18 0.9444
18 EQU 0.9379
19 CI2 0.9375
20 J3Z 0.9313
21 17M 0.9224
22 NDR 0.9223
23 1CA 0.9137
24 17H 0.9097
25 NOG 0.9077
26 ESZ 0.9063
27 CUE 0.9055
28 ECS 0.9031
29 ESL 0.9029
30 C0R 0.8988
31 XYP XYP 0.8951
32 CX6 0.8906
33 397 0.8885
34 PDN 0.8862
35 EES 0.8860
36 AS4 0.8854
37 GEN 0.8847
38 HCY 0.8830
39 789 0.8828
40 SDN 0.8808
41 TUA 0.8794
42 7G0 0.8789
43 K7H 0.8787
44 ZK5 0.8781
45 PIQ 0.8781
46 3G6 0.8773
47 ESM 0.8763
48 1DR 0.8755
49 AP6 0.8749
50 IXM 0.8743
51 801 0.8717
52 BMZ 0.8706
53 1FL 0.8702
54 0FR 0.8697
55 Z94 0.8696
56 ADL 0.8694
57 18E 0.8692
58 XYS XYP 0.8675
59 0NJ 0.8674
60 WLH 0.8666
61 3WF 0.8665
62 WV7 0.8664
63 EED 0.8662
64 XYS XYS 0.8662
65 2WU 0.8654
66 YZ9 0.8648
67 8SK 0.8639
68 V13 0.8621
69 1V4 0.8617
70 1HP 0.8612
71 HNT 0.8611
72 ZSP 0.8602
73 79X 0.8597
74 S98 0.8596
75 DEX 0.8583
76 H4B 0.8555
77 5OR 0.8550
78 2V4 0.8544
79 16G 0.8540
80 BIO 0.8529
81 0LA 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J99; Ligand: AND; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1j99.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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