Receptor
PDB id Resolution Class Description Source Keywords
1LHV 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COM NORGESTREL HOMO SAPIENS SHBG NORGESTREL TRANSPORT PROTEIN
Ref.: STEROID LIGANDS BIND HUMAN SEX HORMONE-BINDING GLOB SPECIFIC ORIENTATIONS AND PRODUCE DISTINCT CHANGES 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
CA A:401;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
IPA A:502;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
NOG A:301;
 Valid;
 none;
 submit data
312.446 C21 H28 O2 CC[C@...
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: NOG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NOG 1 1
2 NDR 0.608108 0.918919
3 6VW 0.468354 0.891892
Similar Ligands (3D)
Ligand no: 1; Ligand: NOG; Similar ligands found: 29
No: Ligand Similarity coefficient
1 17H 0.9619
2 R18 0.9534
3 AON 0.9225
4 FFA 0.9216
5 ANB 0.9114
6 TES 0.9110
7 ESR 0.9110
8 DHT 0.9088
9 ASD 0.9088
10 5SD 0.9083
11 AND 0.9077
12 AOX 0.9031
13 17M 0.9028
14 AOI 0.9015
15 AOM 0.8987
16 3WF 0.8955
17 NQ8 0.8881
18 STR 0.8868
19 ANO 0.8827
20 HCY 0.8817
21 EQU 0.8799
22 PLO 0.8756
23 PDN 0.8742
24 EST 0.8726
25 ZK5 0.8663
26 TUA 0.8657
27 J3Z 0.8646
28 1CA 0.8615
29 TUV 0.8555
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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