Receptor
PDB id Resolution Class Description Source Keywords
4X1F 2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE HPXR-LBD IN COMPLEX WITH THE SYNTHE ESTROGEN 17ALPHA-ETHINYLESTRADIOL HOMO SAPIENS NUCLEAR RECEPTOR HORMONE RECEPTOR PREGNANE X RECEPTOR ESTGENE REGULATION
Ref.: SYNERGISTIC ACTIVATION OF HUMAN PREGNANE X RECEPTOR BINARY COCKTAILS OF PHARMACEUTICAL AND ENVIRONMENTA COMPOUNDS. NAT COMMUN V. 6 8089 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3WF A:501;
Valid;
none;
Ki = 11.5 uM
296.403 C20 H24 O2 C[C@]...
MPD A:503;
A:502;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M13 2.15 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE HUMAN PREGANE X RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH HYPERFORIN, A CONSTITUENT O F ST. JOHN'S WORT HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: 2.1 A CRYSTAL STRUCTURE OF HUMAN PXR IN COMPLEX WITH THE ST. JOHN'S WORT COMPOUND HYPERFORIN BIOCHEMISTRY V. 42 1430 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 6DUP - HCJ C20 H15 F3 N2 O3 c1cc(cc(c1....
2 4XHD - 40U C23 H33 Cl N2 O3 CC(C)[C@H]....
3 3HVL - SRL C24 H42 O7 P2 CCOP(=O)(C....
4 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
5 4X1G Kd = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
6 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 6DUP - HCJ C20 H15 F3 N2 O3 c1cc(cc(c1....
2 4XHD - 40U C23 H33 Cl N2 O3 CC(C)[C@H]....
3 3HVL - SRL C24 H42 O7 P2 CCOP(=O)(C....
4 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
5 4X1G Kd = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
6 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4Q0A Kd = 0.33 uM 4OA C24 H40 O3 C[C@H](CCC....
2 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
3 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
4 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
5 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
6 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
7 2HAS - C3O C30 H50 O4 CCCO[C@H]1....
8 1S0Z - EB1 C30 H46 O3 CCC(CC)(C=....
9 3AZ1 - DS2 C27 H38 O5 CCC(CC)(c1....
10 1IE9 - VDX C27 H44 O3 C[C@H](CCC....
11 2HAM - C33 C30 H50 O3 CCC[C@H]1[....
12 2HB8 - MVD C28 H46 O3 C[C@H]1[C@....
13 3CS4 - COV C28 H44 O4 C[C@]12CCC....
14 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
15 3M7R - VDX C27 H44 O3 C[C@H](CCC....
16 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
17 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
18 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
19 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
20 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
21 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
22 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
23 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
24 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
25 5YT2 - 90O C29 H48 O4 C[C@H](CCC....
26 5GIE Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
27 2HB7 - O1C C30 H50 O4 C[C@H](CCC....
28 3VHW - VHW C34 H50 O7 CCC1(CC/C(....
29 2HAR - OCC C30 H50 O5 C[C@H](CCC....
30 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
31 3TKC - FMV C28 H40 O4 C[C@H](c1c....
32 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
33 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
34 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
35 5YSY - 90L C29 H48 O4 C[C@H](CCC....
36 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
37 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
38 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
39 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
40 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
41 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
42 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3WF; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 3WF 1 1
2 7EE 0.646341 0.795455
3 EST 0.546667 0.942857
4 J3Z 0.519481 0.833333
5 ESL 0.506329 0.868421
6 EZT 0.505263 0.829268
7 ESZ 0.493827 0.794872
8 6WV 0.455556 0.704545
9 6WM 0.434783 0.837838
10 HE7 0.431579 0.804878
11 6WN 0.430108 0.769231
12 7FQ 0.425532 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M13; Ligand: HYF; 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: 1m13.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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