Receptor
PDB id Resolution Class Description Source Keywords
1FDS 1.7 Å EC: 1.1.1.62 HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 COMPLEXED BETA-ESTRADIOL HOMO SAPIENS DEHYDROGENASE 17-BETA-HYDROXYSTEROID
Ref.: THE STRUCTURE OF A COMPLEX OF HUMAN 17BETA-HYDROXYS DEHYDROGENASE WITH ESTRADIOL AND NADP+ IDENTIFIES T PRINCIPAL TARGETS FOR THE DESIGN OF INHIBITORS. STRUCTURE V. 4 905 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST A:350;
Valid;
none;
submit data
272.382 C18 H24 O2 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HB5 2 Å EC: 1.1.1.62 BINARY AND TERNARY CRYSTAL STRUCTURES OF A NOVEL INHIBITOR O HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER THERAPY HOMO SAPIENS 17BETA-HSD1 CYTOPLASM LIPID SYNTHESIS NADP OXIDOREDUCTASPOLYMORPHISM STEROID BIOSYNTHESIS
Ref.: BINARY AND TERNARY CRYSTAL STRUCTURE ANALYSES OF A INHIBITOR WITH 17BETA-HSD TYPE 1: A LEAD COMPOUND F CANCER THERAPY. BIOCHEM.J. V. 424 357 2009
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1JTV - TES C19 H28 O2 C[C@]12CC[....
2 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1DHT - DHT C19 H30 O2 C[C@]12CCC....
4 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
5 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
6 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
7 1IOL - EST C18 H24 O2 C[C@]12CC[....
8 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 3KLM - DHT C19 H30 O2 C[C@]12CCC....
11 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 1FDS - EST C18 H24 O2 C[C@]12CC[....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DHT - DHT C19 H30 O2 C[C@]12CCC....
5 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
6 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
7 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
8 1IOL - EST C18 H24 O2 C[C@]12CC[....
9 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 3KLM - DHT C19 H30 O2 C[C@]12CCC....
12 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 1FDS - EST C18 H24 O2 C[C@]12CC[....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1A27 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1JTV - TES C19 H28 O2 C[C@]12CC[....
3 1QYX - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1DHT - DHT C19 H30 O2 C[C@]12CCC....
5 3HB5 Ki = 0.9 nM E2B C26 H31 N O3 C[C@]12CC[....
6 3HB4 - E2B C26 H31 N O3 C[C@]12CC[....
7 1I5R Ki = 3 nM HYC C37 H51 N5 O7 C[C@]12CC[....
8 1IOL - EST C18 H24 O2 C[C@]12CC[....
9 1FDT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1QYW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 3KLM - DHT C19 H30 O2 C[C@]12CCC....
12 1QYV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 1FDS - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESZ 0.597222 0.837838
5 ESM 0.597222 0.868421
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HB5; Ligand: E2B; 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: 3hb5.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HB5; Ligand: E2B; 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: 3hb5.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HB5; Ligand: NAP; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 3hb5.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 5O98 NAP 24.2902
2 1NFQ NAI 28.4615
3 1AE1 NAP 30.0366
4 5THQ NDP 30.8824
5 1H5Q NAP 33.2075
6 4FN4 NAD 33.4646
7 1ZEM NAD 33.9695
8 4RF2 NAP 34.5588
9 1E3W NAD 34.8659
10 3SJU NDP 35.4839
11 3A28 NAD 35.6589
12 6CI9 NAP 36.6795
13 1IY8 NAD 37.4532
14 2JAP NDP 37.6518
15 1GEG NAD 38.6719
16 4QED NAP 39.5161
17 4NBW NAD 40.4669
Pocket No.: 4; Query (leader) PDB : 3HB5; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3hb5.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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