Receptor
PDB id Resolution Class Description Source Keywords
1LHN 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COMPLEX WITH 5ALPHA-ANDROSTANE-3BETA,17ALPHA-DIOL HOMO SAPIENS SHBG 17A-DHA TRANSPORT PROTEIN
Ref.: STEROID LIGANDS BIND HUMAN SEX HORMONE-BINDING GLOBULIN IN SPECIFIC ORIENTATIONS AND PRODUCE DISTINCT CHANGES IN PROTEIN CONFORMATION J.BIOL.CHEM. V. 277 32086 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AON A:301;
Valid;
none;
submit data
292.456 C19 H32 O2 C[C@]...
CA A:401;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KDK 1.7 Å NON-ENZYME: TRANSPORT THE STRUCTURE OF THE N-TERMINAL LG DOMAIN OF SHBG IN CRYSTALS SOAKED WITH EDTA HOMO SAPIENS SHBG DHT TRANSPORT PROTEIN
Ref.: RESOLUTION OF A DISORDERED REGION AT THE ENTRANCE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN STEROID-BINDING SITE. J.MOL.BIOL. V. 318 621 2002
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1D2S - DHT C19 H30 O2 C[C@]12CCC....
2 1KDM - DHT C19 H30 O2 C[C@]12CCC....
3 1KDK Kd = 0.9 nM DHT C19 H30 O2 C[C@]12CCC....
4 1LHV - NOG C21 H28 O2 CC[C@]12CC....
5 1LHN - AON C19 H32 O2 C[C@]12CC[....
6 1LHU - EST C18 H24 O2 C[C@]12CC[....
7 6PYB ic50 = 4200 nM P5G C20 H24 O5 COc1cc(ccc....
8 1LHW Kd = 6.9 nM ESM C19 H26 O3 C[C@]12CC[....
9 1LHO - AOM C19 H32 O2 C[C@]12CC[....
10 6PYF - EST C18 H24 O2 C[C@]12CC[....
11 6PYA ic50 = 150 nM P57 C18 H15 N3 c1ccc(cc1)....
12 1F5F - DHT C19 H30 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AON; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 AOM 1 1
2 AON 1 1
3 DHT 0.530303 0.935484
4 BDT 0.530303 0.935484
5 4OA 0.52 0.833333
6 AOX 0.514706 0.90625
7 AOI 0.514706 0.90625
8 DXC 0.404762 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: AON; Similar ligands found: 71
No: Ligand Similarity coefficient
1 ANB 0.9846
2 FFA 0.9793
3 ASD 0.9791
4 5SD 0.9785
5 TES 0.9739
6 AND 0.9736
7 NQ8 0.9709
8 R18 0.9556
9 6VW 0.9460
10 ESR 0.9437
11 NDR 0.9412
12 EST 0.9334
13 17M 0.9320
14 ANO 0.9266
15 EQU 0.9261
16 NOG 0.9225
17 J3Z 0.9194
18 STR 0.9178
19 3WF 0.9168
20 17H 0.9158
21 PLO 0.9041
22 ESZ 0.8975
23 ESL 0.8965
24 18E 0.8929
25 ECS 0.8925
26 CUE 0.8880
27 CX6 0.8859
28 X2M 0.8838
29 0NJ 0.8830
30 D9Z 0.8814
31 IXM 0.8812
32 EES 0.8812
33 PIQ 0.8773
34 39Z 0.8763
35 DX2 0.8762
36 8SK 0.8756
37 XYP XYP 0.8729
38 YZ9 0.8729
39 1CA 0.8715
40 H4B 0.8707
41 AP6 0.8693
42 M3F 0.8690
43 1V1 0.8686
44 0FR 0.8656
45 BIH 0.8655
46 II4 0.8654
47 397 0.8654
48 27F 0.8650
49 GEN 0.8648
50 0UL 0.8630
51 20D 0.8626
52 JOB 0.8624
53 1FL 0.8623
54 WV7 0.8619
55 A73 0.8617
56 801 0.8613
57 PDN 0.8610
58 VUP 0.8604
59 WLH 0.8601
60 AS4 0.8597
61 ESM 0.8583
62 V13 0.8582
63 1V4 0.8578
64 1V8 0.8571
65 G1L 0.8562
66 ADL 0.8559
67 6BK 0.8554
68 C0R 0.8551
69 4ZF 0.8551
70 DY9 0.8546
71 XYS XYS 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KDK; Ligand: DHT; 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: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KDK; Ligand: DHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kdk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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